Publications

Publications of the Werner Group

Publications of the Werner Group

  1. 2019

    1. Ma, Q., & Werner, H.-J. “Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12].J. Chem. Theory Comput. (2019)
    2. von Szentpály, L., Schwarz, W. H. E., Stoll, H., & Werner, H.-J. “Correspondence on ‘Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon.’Angewandte Chemie International Edition 58, 2–6 (2019)
  2. 2018

    1. Gyorffy, W., & Werner, H. J. “Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12.J. Chem. Phys. 148 (2018)
    2. Werner, Hans-Joachim, Kats, D., Köhn, A., Giereth, R., & Coughtrie, D. J. “Embedded Multireference Coupled Cluster Theory.J. Chem. Theory Comput. 14, 693–709 (2018)
    3. Ma, Q., & Werner, H. J. “Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals.J. Chem. Theory Comput. 14, 198–215 (2018)
    4. Krause, C., & Werner, H.-J. “Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2.J. Chem. Theory Comput. (2018)
  3. 2017

    1. Gyorffy, W., Knizia, G., & Werner, H. J. “Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory.J. Chem. Phys. 147 (2017)
    2. Schwilk, M., Ma, Q., Köppl, C., & Werner, H. J. “Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD).J. Chem. Theory Comput. 13, 3650–3675 (2017)
    3. Ma, Q., Schwilk, M., Köppl, C., & Werner, H. J. “Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12).J. Chem. Theory Comput. 13, 4871–4896 (2017)
  4. 2016

    1. Werner, Hans Joachim. “Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals.J. Chem. Phys. 145 (2016)
    2. Menezes, F., Kats, D., & Werner, H. J. “Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2).J. Chem. Phys. 145 (2016)
  5. 2015

    1. Kats, D., Kreplin, D., Werner, H. J., & Manby, F. R. “Accurate thermochemistry from explicitly correlated distinguishable cluster approximation.J. Chem. Phys. 142, 064111 (2015)
    2. Schwilk, M., Usvyat, D., & Werner, H. J. “Communication: Improved pair approximations in local coupled-cluster methods.J. Chem. Phys. 142, 121102 (2015)
    3. Köppl, C., & Werner, H. J. “On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals.J. Chem. Phys. 142 (2015)
    4. Werner, Hans Joachim, Knizia, G., Krause, C., Schwilk, M., & Dornbach, M. “Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors.J. Chem. Theory Comput. 11, 484–507 (2015)
    5. Krylov, A. I., Herbert, J. M., Furche, F., Head-Gordon, M., Knowles, P. J., Lindh, R., Manby, F. R., Pulay, P., Skylaris, C. K., & Werner, H. J. “What is the price of open-source software?J. Phys. Chem. Lett. 6, 2751–2754 (2015)
  6. 2014

    1. Hajdok, I., Bona, A., Werner, H. J., & Kerres, J. “Synthesis and characterization of fluorinated and sulfonated poly(arylene ether-1,3,4-oxadiazole) derivatives and their blend membranes.Eur. Polym. J. 52, 76–87 (2014)
    2. Klein, J. E. M. N., Miehlich, B., Holzwarth, M. S., Bauer, M., Milek, M., Khusniyarov, M. M., Knizia, G., Werner, H. J., & Plietker, B. “The electronic ground state of [Fe(CO)₃(NO)]-: A spectroscopic and theoretical study.Angew. Chemie - Int. Ed. 53, 1790–1794 (2014)
  7. 2013

    1. Gyrffy, W., Shiozaki, T., Knizia, G., & Werner, H. J. “Analytical energy gradients for second-order multireference perturbation theory using density fitting.J. Chem. Phys. 138 (2013)
    2. Bross, D. H., Hill, J. G., Werner, H. J., & Peterson, K. A. “Explicitly correlated composite thermochemistry of transition metal species.J. Chem. Phys. 139 (2013)
    3. Shiozaki, T., & Werner, H. J. “Multireference explicitly correlated F12 theories.Mol. Phys. 111, 607–630 (2013)
    4. Shiozaki, T., Woywod, C., & Werner, H. J. “Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method.Phys. Chem. Chem. Phys. 15, 262–269 (2013)
    5. Schütz, M., Yang, J., Chan, G. K. L., Manby, F. R., & Werner, H. J. “The orbital-specific virtual local triples correction: OSV-L(T).J. Chem. Phys. 138, 054109 (2013)
  8. 2012

    1. Krause, C., & Werner, H. J. “Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.Phys. Chem. Chem. Phys. 14, 7591–7604 (2012)
    2. Rommel, J. B., Liu, Y., Werner, H. J., & Kästner, J. “Role of tunneling in the enzyme glutamate mutase.J. Phys. Chem. B 116, 13682–13689 (2012)
    3. Yang, J., Chan, G. K. L., Manby, F. R., Schütz, M., & Werner, H. J. “The orbital-specific-virtual local coupled cluster singles and doubles method.J. Chem. Phys. 136, 144105 (2012)
  9. 2011

    1. Argyrakis, W., Köppl, C., Werner, H. J., Frey, W., Baro, A., & Laschat, S. “A combined quantum mechanical and experimental approach towards chiral diketopiperazine hydroperoxides.J. Phys. Org. Chem. 24, 682–692 (2011)
    2. Shamasundar, K. R., Knizia, G., & Werner, H. J. “A new internally contracted multi-reference configuration interaction method.J. Chem. Phys. 135 (2011)
    3. Werner, Hans Joachim, & Schütz, M. “An efficient local coupled cluster method for accurate thermochemistry of large systems.J. Chem. Phys. 135, 144116 (2011)
    4. Adler, T. B., & Werner, H. J. “An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit.J. Chem. Phys. 135, 144117 (2011)
    5. Peterson, K. A., Krause, C., Stoll, H., Hill, J. G., & Werner, H. J. “Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elements.Mol. Phys. 109, 2607–2623 (2011)
    6. Shiozaki, T., Gyroffy, W., Celani, P., & Werner, H. J. “Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients.J. Chem. Phys. 135 (2011)
    7. Lique, Francois, Li, G., Werner, H. J., & Alexander, M. H. “Communication: Non-adiabatic coupling and resonances in the F + H₂ reaction at low energies.J. Chem. Phys. 134 (2011)
    8. Knizia, G., Li, W., Simon, S., & Werner, H. J. “Determining the numerical stability of quantum chemistry algorithms.J. Chem. Theory Comput. 7, 2387–2398 (2011)
    9. Werner, Hans Joachim, Knizia, G., & Manby, F. R. “Explicitly correlated coupled cluster methods with pair-specific geminals.Mol. Phys. 109, 407–417 (2011)
    10. Shiozaki, T., & Werner, H. J. “Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections.J. Chem. Phys. 134 (2011)
    11. Shiozaki, T., Knizia, G., & Werner, H. J. “Explicitly correlated multireference configuration interaction: MRCI-F12.J. Chem. Phys. 134 (2011)
    12. Knowles, P. J., Manby, F. R., Werner, H.-J., Knizia, G., & Schütz, M. “Molpro: a general-purpose quantum chemistry program package.Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 242–253 (2011)
  10. 2010

    1. Chabbal, S., Stoll, H., Werner, H. J., & Leininger, T. “Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems.Mol. Phys. 108, 3373–3382 (2010)
    2. Werner, Hans Joachim, Knizia, G., Adler, T. B., & Marchetti, O. “Benchmark studies for explicitly correlated perturbation- and coupled cluster theories.Zeitschrift Fur Phys. Chemie 224, 493–511 (2010)
    3. Shiozaki, T., & Werner, H. J. “Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.J. Chem. Phys. 133, 141103 (2010)
    4. Goll, E., Werner, H. J., & Stoll, H. “Coupling of short-range density-functional with long-range post-hartree-fock methods.Zeitschrift Fur Phys. Chemie 224, 481–491 (2010)
    5. Dieterich, J. M., Werner, H. J., Mata, R. A., Metz, S., & Thiel, W. “Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.J. Chem. Phys. 132, 035101 (2010)
  11. 2009

    1. Marchetti, O., & Werner, H. J. “Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method.J. Phys. Chem. A 113, 11580–11585 (2009)
    2. Hill, J. G., Peterson, K. A., Knizia, G., & Werner, H. J. “Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.J. Chem. Phys. 131 (2009)
    3. Botschwinat, P., Oswald, R., Knizia, G., & Werner, H. J. “High-level ab-initio calculations for astrochemically relevant polyynes (HC₂11H), their isomers (C₂H₂) and their anions (C₂W).Zeitschrift Fur Phys. Chemie 223, 447–460 (2009)
    4. Adler, T. B., & Werner, H. J. “Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors.J. Chem. Phys. 130 (2009)
    5. Adler, T. B., Werner, H. J., & Manby, F. R. “Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules.J. Chem. Phys. 130 (2009)
    6. Knizia, G., Adler, T. B., & Werner, H. J. “Simplified CCSD(T)-F12 methods: Theory and benchmarks.J. Chem. Phys. 130 (2009)
    7. WERNER, H.-J., PALMIERI, P., KNOWLES, P. J., BERNING, A., & SCHWEIZER, M. “Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions.Mol. Phys. 98, 1823–1833 (2009)
    8. Werner, Hans-J., Logunov, I., Schulten, K., Lu, H., & Humphrey, W. “Three Electronic State Model of the Primary Phototransformation of Bacteriorhodopsin.Biophys. J. 75, 1689–1699 (2009)
  12. 2008

    1. Marchetti, O., & Werner, H. J. “Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions.Phys. Chem. Chem. Phys. 10, 3400–3409 (2008)
    2. Mata, R. A., Werner, H. J., & Schütz, M. “Correlation regions within a localized molecular orbital approach.J. Chem. Phys. 128 (2008)
    3. Werner, Hans Joachim. “Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory.J. Chem. Phys. 129, 101103 (2008)
    4. Lique, Fraņois, Alexander, M. H., Li, G., Werner, H. J., Nizkorodov, S. A., Harper, W. W., & Nesbitt, D. J. “Evidence for excited spin-orbit state reaction dynamics in F+ H₂: Theory and experiment.J. Chem. Phys. 128, 084313 (2008)
    5. Knizia, G., & Werner, H. J. “Explicitly correlated RMP2 for high-spin open-shell reference states.J. Chem. Phys. 128, 154103 (2008)
    6. Goll, E., Leininger, T., Manby, F. R., Mitrushchenkov, A., Werner, H. J., & Stoll, H. “Local and density fitting approximations within the short-range/long-range hybrid scheme: Application to large non-bonded complexes.Phys. Chem. Chem. Phys. 10, 3353–3357 (2008)
    7. Goll, E., Werner, H. J., & Stoll, H. “Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes.Chem. Phys. 346, 257–265 (2008)
    8. Peterson, K. A., Adler, T. B., & Werner, H. J. “Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar.J. Chem. Phys. 128 (2008)
    9. Kaminsky, J., Mata, R. A., Werner, H. J., & Jensen, F. “The accuracy of local MP2 methods for conformational energies.Mol. Phys. 106, 1899–1906 (2008)
    10. Werner, Hans Joachim, Kállay, M., & Gauss, J. “The barrier height of the F+H₂ reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations.J. Chem. Phys. 128 (2008)
    11. Dai, D., Alexander, M. H., Wang, X., Che, L., Yang, X., Jiang, B., Sun, Z., Lee, S.-Y., Dong, W., Ren, Z., Zhang, D. H., Xiao, C., Xie, D., Werner, H.-J., & Casavecchia, P. “The Extent of Non-Born-Oppenheimer Coupling in the Reaction of Cl(2P) with para-H₂.Science (80-. ). 322, 573–576 (2008)
    12. Mata, R. A., Werner, H. J., Thiel, S., & Thiel, W. “Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.J. Chem. Phys. 128 (2008)
  13. 2007

    1. Adler, T. B., Knizia, G., & Werner, H. J. “A simple and efficient CCSD(T)-F12 approximation.J. Chem. Phys. 127 (2007)
    2. Vald́s, Á., Prosmiti, R., Villarreal, P., Delgado-Barrio, G., & Werner, H. J. “Ab initio potential energy surface and spectrum of the B (3Π) state of the HeI2complex.J. Chem. Phys. 126, 204301 (2007)
    3. Lique, F., Wang, X., Li, G., Che, L., Alexander, M. H., Werner, H.-J., Yang, X., Dong, W., Sheng, L., Dai, D., Ren, Z., & Zhang, D. H. “Breakdown of the Born-Oppenheimer Approximation in the F+ o-D₂ -> DF + D Reaction.Science (80-. ). 317, 1061–1064 (2007)
    4. Mitrushchenkov, A., & Werner, H. J. “Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals.Mol. Phys. 105, 1239–1249 (2007)
    5. Bennett, D. I. G., Butler, L. J., & Werner, H. J. “Comparing electronic structure predictions for the ground state dissociation of vinoxy radicals.J. Chem. Phys. 127 (2007)
    6. Werner, Hans Joachim, Adler, T. B., & Manby, F. R. “General orbital invariant MP2-F12 theory.J. Chem. Phys. 126 (2007)
    7. Harding, M. E., Gauss, J., Pflüger, K., & Werner, H. J. “High-accuracy extrapolated ab initio thermochemistry of vinyl chloride.J. Phys. Chem. A 111, 13623–13628 (2007)
    8. Mata, R. A., & Werner, H. J. “Local correlation methods with a natural localized molecular orbital basis.Mol. Phys. 105, 2753–2761 (2007)
    9. Li, G., Werner, H. J., Lique, F., & Alexander, M. H. “New ab initio potential energy surfaces for the F+ H₂ reaction.J. Chem. Phys. 127 (2007)
  14. 2006

    1. Gori-Giorgi, P., Leininger, T., Werner, H.-J., Savin, A., Goll, E., & Stoll, H. “A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers.Chem. Phys. 329, 276–282 (2006)
    2. Wu, T., Werner, H. J., & Manthe, U. “Accurate potential energy surface and quantum reaction rate calculations for the H+CH₄ → H₂ +CH₃ reaction.J. Chem. Phys. 124, 164307 (2006)
    3. Polly, R., Werner, H. J., Dahle, P., & Taylor, P. R. “Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory.J. Chem. Phys. 124 (2006)
    4. Hill, J. G., Platts, J. A., & Werner, H. J. “Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods.Phys. Chem. Chem. Phys. 8, 4072–4078 (2006)
    5. Mata, R. A., & Werner, H. J. “Calculation of smooth potential energy surfaces using local electron correlation methods.J. Chem. Phys. 125 (2006)
    6. Manby, F. R., Werner, H. J., Adler, T. B., & May, A. J. “Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor.J. Chem. Phys. 124 (2006)
    7. Werner, Hans Joachim, & Manby, F. R. “Explicitly correlated second-order perturbation theory using density fitting and local approximations.J. Chem. Phys. 124 (2006)
    8. Claeyssens, F., Harvey, J. N., Manby, F. R., Mata, R. A., Mulholland, A. J., Ranaghan, K. E., Schütz, M., Thiel, S., Thiel, W., & Werner, H. J. “High-accuracy computation of reaction barriers in enzymes.Angew. Chemie - Int. Ed. 45, 6856–6859 (2006)
    9. Bradforth, S. E., Stark, K., Arnold, D. W., Manolopoulos, D. E., Neumark, D. M., & Werner, H.-J. “The Transition State of the F + H₂ Reaction.Science (80-. ). 262, 1852–1855 (2006)
  15. 2005

    1. Goll, E., Werner, H. J., & Stoll, H. “A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers.Phys. Chem. Chem. Phys. 7, 3917–3923 (2005)
    2. Rode, M. F., & Werner, H. J. “Ab initio study of the O₂ binding in dicopper complexes.Theor. Chem. Acc. 114, 309–317 (2005)
    3. Riedel, S., Pyykkö, P., Mata, R. A., & Werner, H. J. “Comparative calculations for the A-frame molecules [S(MPH₃) 2] (M = Cu, Ag, Au) at levels up to CCSD(T).Chem. Phys. Lett. 405, 148–152 (2005)
    4. Bobbenkamp, R., Paladini, A., Russo, A., Loesch, H. J., Meńndez, M., Verdasco, E., Aoiz, F. J., & Werner, H. J. “Effect of rotational energy on the reaction Li+HF(v=0,j) →LiF+H: An experimental and computational study.J. Chem. Phys. 122, 244304 (2005)
    5. Kaufmann, K., Jungen, M., & Werner, H. J. “Quartet states of triatomic hydrogen.J. Phys. Chem. 87, 3806–3807 (2005)
    6. Saez Rabanos, V., Stark, K., Banares, L., Werner, H.-J., Aoiz, F. J., & Herrero, V. J. “Quasi-Classical Trajectory Study of the F + D₂ .fwdarw. DF + D Reaction on a New ab Initio Potential Energy Surface. Comparison with Molecular Beam Experimental Results.J. Phys. Chem. 98, 10665–10670 (2005)
    7. Senekowitsch, Jorg, O’Neil, S., Knowles, P., & Werner, H. J. “The 3Πg ← 3Σu+ transition in nitrogen (N₂2+).J. Phys. Chem. 95, 2125–2127 (2005)
  16. 2004

    1. Gillery, C., Rosmus, P., Werner, H. J., Stoll, H., & Maier, J. P. “A theoretical study of the electronically excited states in linear and cyclic C₆+.Mol. Phys. 102, 2227–2236 (2004)
    2. Capecchi, G., & Werner, H. J. “Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,2P1/2) + H₂reaction.Phys. Chem. Chem. Phys. 6, 4975–4983 (2004)
    3. Schütz, M., Werner, H. J., Lindh, R., & Manby, F. R. “Analytical energy gradients for local second-order Moøller-Plesset perturbation theory using density fitting approximations.J. Chem. Phys. 121, 737–750 (2004)
    4. Alexander, Millard H., Capecchi, G., & Werner, H. J. “Details and consequences of the nonadiabatic coupling in the Cl( 2P) + H₂ reaction.Faraday Discuss. 127, 59–72 (2004)
    5. Deskevich, M. P., Nesbitt, D. J., & Werner, H. J. “Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H₂O→HF+OH reaction paths.J. Chem. Phys. 120, 7281–7289 (2004)
    6. Polly, R., Werner, H. J., Manby, F. R., & Knowles, P. J. “Fast Hartree-Fock theory using local density fitting approximations.Mol. Phys. 102, 2311–2321 (2004)
    7. Wu, T., Werner, H. J., & Manthe, U. “First-principles theory for the H + CH₄ → H₂ + CH₃ reaction.Science (80-. ). 306, 2227–2229 (2004)
    8. Alexander, Millard H., Dagdigian, P. J., & Werner, H.-J. “Potential-energy surface control of the NH product state distribution in the decomposition reaction HN₃ (X1 A′)→ NH(a1Δ)+ N+ (X1 Σ+g).Faraday Discuss. Chem. Soc. 91, 319–335 (2004)
    9. Skouteris, Dimitris, Laganà, A., Capecchi, G., & Werner, H. J. “Rotational and alignment effects in a multisurface wavepacket calculation for the Cl + H₂ reaction.Phys. Chem. Chem. Phys. 6, 5000–5006 (2004)
    10. Skouteris, Dimitris, Laganà, A., Capecchi, G., & Werner, H.-J. “Rotational and alignment effects in a wave packet calculation for the Cl + H₂ reaction.Int. J. Quantum Chem. 99, 577–584 (2004)
    11. Celani, P., Stoll, H., Werner, H. J., & Knowles, P. J. “The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer.Mol. Phys. 102, 2369–2379 (2004)
    12. Balucani, N., Skouteris, D., Capozza, G., Segoloni, E., Casavecchia, P., Alexander, M. H., Capecchi, G., & Werner, H. J. “The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2) + H₂: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces.Phys. Chem. Chem. Phys. 6, 5007–5017 (2004)
    13. Korona, T., Pflüger, K., & Werner, H. J. “The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities.Phys. Chem. Chem. Phys. 6, 2059–2065 (2004)
    14. Marthe, U., Capecchi, G., & Werner, H. J. “The effect of spin-orbit coupling on the thermal rate constant of the H₂+ Cl → H + HCl reaction.Phys. Chem. Chem. Phys. 6, 5026–5030 (2004)
    15. Werner, Hans-Joachim, Schinke, R., Dobbyn, A. J., Yamashita, K., Mordaunt, D. H., Fluethmann, H., Keller, H.-M., & Stumpf, M. “Unimolecular dissociations of HCO, HNO and HO₂: from regular to irregular dynamics.Faraday Discuss. 102, 193 (2004)
    16. Skouteris, Dimitris, Laganà, A., Capecchi, G., & Werner, H. J. “Wave packet calculations for the Cl + H₂reaction.Int. J. Quantum Chem. 96, 562–567 (2004)
  17. 2003

    1. Ko, C., Levine, B., Toniolo, A., Manohar, L., Olsen, S., Werner, H. J., & Martínez, T. J. “Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore.J. Am. Chem. Soc. 125, 12710–12711 (2003)
    2. Werner, H., Kalcher, J., & Reinsch, E. “Accurate abinitio calculations of radiative transition probabilities between the A 3 Σ + u , B 3 Π g , W 3 Δ u , B ′ 3 Σ − u , and C 3 Π u states of N+.J. Chem. Phys. 81, 2420–2431 (2003)
    3. Celani, Paolo, & Werner, H. J. “Analytical energy gradients for internally contracted second-order multireference perturbation theory.J. Chem. Phys. 119, 5044–5057 (2003)
    4. Rauhut, G., & Werner, H.-J. “Analytical energy gradients for local coupled-cluster methodsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b105126c/.Phys. Chem. Chem. Phys. 3, 4853–4862 (2003)
    5. Skouteris, D., Cartechini, L., Balucani, N., Casavecchia, P., Werner, H.-J., Capozza, G., Capecchi, G., Alexander, M. H., & Segoloni, E. “Differential Cross Sections from Quantum Calculations on Coupled Ab Initio Potential Energy Surfaces and Scattering Experiments for Cl(P2)+H₂ Reactions.Phys. Rev. Lett. 91 (2003)
    6. Pollet, R., Colonna, F., Leininger, T., Stoll, H., Werner, H. J., & Savin, A. “Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory.Int. J. Quantum Chem. 91, 84–93 (2003)
    7. Werner, Hans Joachim, Manby, F. R., & Knowles, P. J. “Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations.J. Chem. Phys. 118, 8149–8160 (2003)
    8. Korona, T., & Werner, H. J. “Local treatment of electron excitations in the EOM-CCSD method.J. Chem. Phys. 118, 3006–3019 (2003)
    9. Diehr, M., Chambaud, G., & Werner, H. J. “Theoretical study of the dissociation and isomerization of NCS.Zeitschrift Fur Phys. Chemie 217, 255–264 (2003)
  18. 2002

    1. Stark, K., Castillo, J. F., Martínez-Haya, B., Bañares, L., Werner, H.-J., Aoiz, F. J., & Manolopoulos, D. E. “Ab Initio Simulation of Molecular Beam Experiments for the F + H₂ → HF + H Reaction.J. Phys. Chem. A 101, 6403–6414 (2002)
    2. Skouteris, Dimitris, Hartke, B., & Werner, H.-J. “Calculation of the Raman Spectrum of Photodissociating H₂ S around 195 nm †.J. Phys. Chem. A 105, 2458–2467 (2002)
    3. Werner, Hans-Joachim, Kalvoda, S., Stoll, H., Dolg, M., & Paulus, B. “Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)₂₂ (n = 5–12) and B₄H₄.Phys. Chem. Chem. Phys. 3, 514–522 (2002)
    4. Schütz, M., Rauhut, G., & Werner, H.-J. “Local Treatment of Electron Correlation in Molecular Clusters:  Structures and Stabilities of (H₂ O) n , n = 2−4.J. Phys. Chem. A 102, 5997–6003 (2002)
    5. Alexander, Millard H., Capecchi, G., & Werner, H. J. “Theoretical study of the validity of the Born-Oppenheimer approximation in the CL + H₂→ HCL + H reaction.Science (80-. ). 296, 715–718 (2002)
    6. Keller, H.-M., Bauer, C., Werner, H.-J., Stumpf, M., Schröder, T., Stöck, C., Temps, F., Schinke, R., & Rosmus, P. “Unimolecular dissociation dynamics of highly vibrationally excited DCO(X̃ 2A). II. Calculation of resonance energies and widths and comparison with high-resolution spectroscopic data.J. Chem. Phys. 106, 5359–5378 (2002)
  19. 2001

    1. Aoiz, F. J., Bañares, L., Castillo, J. F., Menéndez, M., Skouteris, D., & Werner, H. J. “A quantum mechanical and quasi-classical trajectory study of the Cl+H₂ reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation.J. Chem. Phys. 115, 2074–2081 (2001)
    2. Skouteris, Dimitris, Werner, H.-J., Aoiz, F. J., Bañares, L., Castillo, J. F., Menéndez, M., Balucani, N., Cartechini, L., & Casavecchia, P. “Experimental and theoretical differential cross sections for the reactions Cl+H₂/D₂.J. Chem. Phys. 114, 10662–10672 (2001)
  20. 2000

    1. Alexander, Millard H., Manolopoulos, D. E., & Werner, H.-J. “An investigation of the F+H₂ reaction based on a full ab initio description of the open-shell character of the F(2P) atom.J. Chem. Phys. 113, 11084–11100 (2000)
    2. Nicklass, A., Peterson, K. A., Berning, A., Werner, H.-J., & Knowles, P. J. “Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br.J. Chem. Phys. 112, 5624–5632 (2000)
    3. Balucani, N., Cartechini, L., Casavecchia, P., Volpi, G. G., Aoiz, F. J., Bañares, L., Menéndez, M., Bian, W., & Werner, H. J. “Dynamics of the Cl+D₂ reaction: A comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface.Chem. Phys. Lett. 328, 500–508 (2000)
    4. Knowles, P. J., Hampel, C., & Werner, H.-J. “Erratum: ‘Coupled cluster theory for high spin, open shell reference wave functions’ [ J. Chem. Phys. 99 , 5219 (1993)].J. Chem. Phys. 112, 3106–3107 (2000)
    5. Crespo, O., Laguna, A., Fernandez, E. J., Lopez-de Luzuriaga, J. M., Jones, P. G., Teichert, M., Monge, M., Pyykko, P., Runeberg, N., Schutz, M., & Werner, H. J. “Experimental and theoretical studies of the d8 - d10 Interaction between Pd(II) and Au(I): Bis(chloro[(phenylthiomethyl)diphenylphosphine]gold(I)) - Dichloropalladimn(II) and related systems.Inorg. Chem. 39, 4786–4792 (2000)
    6. Bian, W., Liu, C., & Werner, H. J. “Fully ab initio potential energy surface for ClH₂ reactive system.Sci. China, Ser. B Chem. 43, 396–404 (2000)
    7. Bian, W., & Werner, H. J. “Global ab initio potential energy surfaces for the CIH₂ reactive system.J. Chem. Phys. 112, 220–229 (2000)
    8. Schütz, M., & Werner, H. J. “Local perturbative triples correction (T) with linear cost scaling.Chem. Phys. Lett. 318, 370–378 (2000)
    9. Hetzer, G., Schütz, M., Stoll, H., & Werner, H.-J. “Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory.J. Chem. Phys. 113, 9443–9455 (2000)
    10. Celani, Paolo, & Werner, H. J. “Multireference perturbation theory for large restricted and selected active space reference wave functions.J. Chem. Phys. 112, 5546–5557 (2000)
    11. Gauss, J., & Werner, H. J. “NMR chemical shift calculations within local correlation methods: The GIAO-LMP2 approach.Phys. Chem. Chem. Phys. 2, 2083–2090 (2000)
    12. Werner, Hans Joachim. “Perspective on ‘theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions.’Theor. Chem. Acc. 103, 322–325 (2000)
    13. Alexander, Millard H., Yang, X., Dagdigian, P. J., Berning, A., & Werner, H.-J. “Potential energy surfaces for the CN(X 2Σ+,A 2Π)Ar system and inelastic scattering within the A state.J. Chem. Phys. 112, 781–791 (2000)
  21. 1999

    1. Rauhut, G., El Azhary, A., Eckert, F., Schumann, U., & Werner, H.-J. “Impact of local approximations on MP2 vibrational frequencies.Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 55, 647–658 (1999)
    2. Schutz, M., Lindh, R., & Werner, H. J. “Integral-direct electron correlation methods.Mol. Phys. 96, 719–733 (1999)
    3. Eckert, F., & Werner, H. J. “Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions.Chem. Phys. Lett. 302, 208–214 (1999)
    4. Hetzer, G., Werner, H.-J., & Schütz, M. “Low-order scaling local electron correlation methods. I. Linear scaling local MP2.J. Chem. Phys. 111, 5691–5705 (1999)
    5. Simah, D., Hartke, B., & Werner, H. J. “Photodissociation dynamics of H₂S on new coupled ab initio potential energy surfaces.J. Chem. Phys. 111, 4523–4534 (1999)
    6. Manthe, U., Bian, W., & Werner, H. J. “Quantum-mechanical calculation of the thermal rate constant for the H₂+Cl → H+HCl reaction.Chem. Phys. Lett. 313, 647–654 (1999)
    7. Hochlaf, M., Chambaud, G., Rosmus, P., Andersen, T., & Werner, H. J. “Quartet and sextet states of CS-.J. Chem. Phys. 110, 11835–11840 (1999)
    8. Runeberg, N., Schütz, M., & Werner, H. J. “The aurophilic attraction as interpreted by local correlation methods.J. Chem. Phys. 110, 7210–7215 (1999)
    9. Skouteris, Dimitris, Manolopoulos, D. E., Bian, W., Werner, H. J., Lai, L. H., & Liu, K. “Van der Waals interactions in the Cl + HD reaction.Science (80-. ). 286, 1713–1716 (1999)
  22. 1998

    1. Bagatur’yants, A. A., Safonov, A. A., Stoll, H., & Werner, H. J. “Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n=1 and 2.J. Chem. Phys. 109, 3096–3107 (1998)
    2. Hartke, B., Schütz, M., & Werner, H. J. “Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2.Chem. Phys. 239, 561–572 (1998)
    3. Hetzer, G., Pulay, P., & Werner, H. J. “Multipole approximation of distant pair energies in local MP2 calculations.Chem. Phys. Lett. 290, 143–149 (1998)
    4. Castillo, J. F., Hartke, B., Werner, H. J., Aoiz, F. J., Bañares, L., & Martínez-Haya, B. “Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H₂→HF+H reaction on two ab initio potential energy surfaces.J. Chem. Phys. 109, 7224–7237 (1998)
    5. Eckert, F., & Werner, H. J. “Reaction path following by quadratic steepest descent.Theor. Chem. Acc. 100, 21–30 (1998)
    6. Alexander, Millard H., Werner, H. J., & Manolopoulos, D. E. “Spin-orbit effects in the reaction of F(2P) with H₂.J. Chem. Phys. 109, 5710–5713 (1998)
  23. 1997

    1. Eckert, F., Pulay, P., & Werner, H. J. “Ab initio geometry optimization for large molecules.J. Comput. Chem. 18, 1473–1483 (1997)
    2. Loettgers, A., Untch, A., Keller, H.-M., Schinke, R., Werner, H.-J., Bauer, C., & Rosmus, P. “Ab initio study of the photodissociation of HCO in the first absorption band: Three-dimensional wave packet calculations including the X̃ 2 A′ − Ã 2 A ″ Renner–Teller coupling.J. Chem. Phys. 106, 3186–3204 (1997)
    3. Schmelz, T., Rosmus, P., Berning, A., & Werner, H. J. “Bound rovibronic levels of the HeN+2 (A2Π) complex.Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 53, 1133–1138 (1997)
    4. Leininger, T., Stoll, H., Werner, H. J., & Savin, A. “Combining long-range configuration interaction with short-range density functional.Chem. Phys. Lett. 275, 151–160 (1997)
    5. Leininger, T., Berning, A., Nicklass, A., Stoll, H., Werner, H. J., & Flad, H. J. “Spin-orbit interaction in heavy group 13 atoms and TlAr.Chem. Phys. 217, 19–27 (1997)
    6. Hartke, B., & Werner, H. J. “Time-dependent quantum simulations of FH₂₂ photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species.Chem. Phys. Lett. 280, 430–438 (1997)
  24. 1996

    1. Yang, M., Alexander, M. H., Werner, H. J., & Bemish, R. J. “Ab initio and scaled potential energy surfaces for Ar-C₂H₂: Comparison with scattering and spectroscopic experiments.J. Chem. Phys. 105, 10462–10471 (1996)
    2. Stark, Klaus, & Werner, H. J. “An accurate multireference configuration interaction calculation of the potential energy surface for the F+H₂→HF+H reaction.J. Chem. Phys. 104, 6515–6530 (1996)
    3. Baer, M., Faubel, M., Martinez‐Haya, B., Rusin, L. Y., Tappe, U., Toennies, J. P., Stark, K., & Werner, H. ‐J. “Integral and differential state‐to‐state cross‐sections for the reactions F+D₂(vᵢ=0, jᵢ)→DF(v_f,j_f)+D: A comparison between three‐dimensional quantum mechanical and experimental results.J. Chem. Phys. 104, 2743–2745 (1996)
    4. Hampel, C., & Werner, H. J. “Local treatment of electron correlation in coupled cluster theory.J. Chem. Phys. 104, 6286–6297 (1996)
    5. Castillo, Jesus F., Manolopoulos, D. E., Stark, K., & Werner, H. J. “Quantum mechanical angular distributions for the F+H₂reaction.J. Chem. Phys. 104, 6531–6546 (1996)
    6. Aoiz, F. J., Bañares, L., Herrero, V. J., Stark, K., & Werner, H. J. “Reaction cross sections and rate constants for the F+H₂(D₂)→HF(DF)+H(D) reactions from quasiclassical trajectory calculations on a potential energy surface.Chem. Phys. Lett. 254, 341–348 (1996)
    7. Alagia, M., Balucani, N., Casavecchia, P., Stranger, D., Volpi, G. G., Clary, D. C., Kliesch, A., & Werner, H.-J. “The dynamics of the reaction OH + D₂ → HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces.Chem. Phys. 207, 389–409 (1996)
    8. Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., Tanarro, I., & Werner, H. J. “The F + HD reaction: Cross sections and rate constants on an ab initio potential energy surface.Chem. Phys. Lett. 262, 175–182 (1996)
    9. Peterson, K. A., & Werner, H. J. “The photodissociation of ClO₂: Potential energy surfaces of OClO→Cl+O₂.J. Chem. Phys. 105, 9823–9832 (1996)
    10. Keller, H. M., Floethmann, H., Dobbyn, A. J., Schinke, R., Werner, H. J., Bauer, C., & Rosmus, P. “The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high-resolution spectroscopic data.J. Chem. Phys. 105, 4983–5004 (1996)
    11. Werner, Hans Joachim. “Third-order multireference perturbation theory The CASPT3 method.Mol. Phys. 89, 645–661 (1996)
    12. Green, S., Keller, H. M., Schinke, R., & Werner, H. J. “Vibration-rotation excitation of CO by hot hydrogen atoms: Comparison of two potential energy surfaces.J. Chem. Phys. 105, 5416–5422 (1996)
  25. 1995

    1. Esposti, A. D., Berning, A., & Werner, H. “Quantum scattering studies of the Λ doublet resolved rotational energy transfer of OH( X 2 Π) in collisions with He and Ar.J. Chem. Phys. 103, 2067–2082 (1995)
    2. Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., & Werner, H. ‐J. “The F+HD→DF(HF)+H(D) reaction revisited: Quasiclassical trajectory study on an ab initio potential energy surface and comparison with molecular beam experiments.J. Chem. Phys. 102, 9248–9262 (1995)
    3. Yang, M., Alexander, M. H., Werner, H. J., Hohmann, J., Neitsch, L., Stuhl, F., & Dagdigian, P. J. “The rotational relaxation of NH(c 1Π) in collisions with Ar: A combined theoretical and experimental investigation.J. Chem. Phys. 102, 4069–4083 (1995)
    4. Werner, Hans Joachim, Bauer, C., Rosmus, P., Keller, H. M., Stumpf, M., & Schinke, R. “The unimolecular dissociation of HCO: I. Oscillations of pure CO stretching resonance widths.J. Chem. Phys. 102, 3593–3611 (1995)
  26. 1994

    1. Woywod, C., Domcke, W., Sobolewski, A. L., & Werner, H. J. “Characterization of the S1-S2conical intersection in pyrazine using ab initio multiconfiguration self-consistent-field and multireference configuration-interaction methods.J. Chem. Phys. 100, 1400–1413 (1994)
    2. Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., & Werner, H. J. “Classical dynamics for the F + H₂ → HF + H reaction on a new ab initio potential energy surface. A direct comparison with experiment.Chem. Phys. Lett. 223, 215–226 (1994)
    3. Baer, M., Loesch, H. J., Werner, H. J., & Last, I. “Integral and differential cross sections for the Li+HF→LiF+H process. A comparison between jzquantum mechanical and experimental results.Chem. Phys. Lett. 219, 372–378 (1994)
    4. Berning, A., & Werner, H. J. “Quantum scattering studies of electronically inelastic collisions of N++(X 2Σg+, A 2Πu) with He.J. Chem. Phys. 100, 1953–1967 (1994)
    5. Miller, S. M., Clary, D. C., Kliesch, A., & Werner, H. J. “Rotationally inelastic and bound state dynamics of h2-oh(X2it).Mol. Phys. 83, 405–428 (1994)
    6. AndreaLoettgers, AgatheUntch, MichaelStumpf, ReinhardSchinke, Hans-JoachimWerner, CorneliaBauer, & PavelRosmus. “The Renner-Teller-induced predissociation of HCO(Ã 2A′): Wavepacket calculations using new ab initio potential energy surfaces.Chem. Phys. Lett. 230, 290–298 (1994)
  27. 1993

    1. Dagdigian, P. J., Patel-Misra, D., Berning, A., Werner, H. J., & Alexander, M. H. “A joint experimental and theoretical study of a2Π→X2Σ+electronic energy transfer in the CN molecule induced by collisions with helium.J. Chem. Phys. 98, 8580–8592 (1993)
    2. Peterson, K. A., & Werner, H. “A multireference configuration interaction study of the low‐lying electronic states of ClO+₂ and the X1 A 1 state of ClO₂₂.J. Chem. Phys. 99, 302–307 (1993)
    3. Knowles, P. J., Hampel, C., & Werner, H. J. “Coupled cluster theory for high spin, open shell reference wave functions.J. Chem. Phys. 99, 5219–5227 (1993)
    4. Spielfiedel, A., Feautrier, N., Chabaud, G., Feautrier, N., & Werner, H. J. “The first dipole-allowed electronic transition 11Σ+u-X1Σ+gof CO₂.Chem. Phys. Lett. 216, 162–166 (1993)
    5. Brommer, M., Weis, B., Follmeg, B., Rosmus, P., Carter, S., Handy, N. C., Werner, H., & Knowles, P. J. “Theoretical spin–rovibronic 2 A 1 (Π u )– 2 B 1 spectrum of the H₂O+ , HDO + , and D₂O + cations.J. Chem. Phys. 98, 5222–5234 (1993)
  28. 1992

    1. Hampel, C., Peterson, K. A., & Werner, H. J. “A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods.Chem. Phys. Lett. 190, 1–12 (1992)
    2. Spielfiedel, A., Feautrier, N., Cossart‐Magos, C., Chambaud, G., Rosmus, P., Werner, H. ‐J., & Botschwina, P. “Bent valence excited states of CO₂.J. Chem. Phys. 97, 8382–8388 (1992)
    3. Knowles, P. J., & Werner, H. J. “Internally contracted multiconfiguration-reference configuration interaction calculations for excited states.Theor. Chim. Acta 84, 95–103 (1992)
    4. Peterson, K. A., & Werner, H. J. “Multireference configuration interaction calculations of the low-lying electronic states of ClO₂.J. Chem. Phys. 96, 8948–8961 (1992)
    5. Sölter, D., Werner, H. J., Von Dirke, M., Untch, A., Vegiri, A., & Schinke, R. “The photodissociation of CINO through excitation in the T1 state: An ab initio study.J. Chem. Phys. 97, 3357–3374 (1992)
  29. 1991

    1. Knowles, P. J., Stark, K., & Werner, H. J. “A full-CI study of the energetics of the reaction F + H₂ → HF+H.Chem. Phys. Lett. 185, 555–561 (1991)
    2. Senekowitsch, Jörg, Oneil, S. V., Werner, H. J., & Knowles, P. J. “Ab initio characterization of NF₂+.J. Phys. D. Appl. Phys. 24, 1529–1538 (1991)
    3. Glenewinkel‐Meyer, Th., Müller, B., Ottinger, Ch., Rosmus, P., Knowles, P. J., & Werner, H. ‐J. “Abinitio calculations on the four lowest electronic states of AlF+ and AlCl+.J. Chem. Phys. 95, 5133–5141 (1991)
    4. Werner, Hans Joachim, & Knowles, P. J. “Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N₂.J. Chem. Phys. 94, 1264–1270 (1991)
    5. Busch, T., Esposti, A. D., & Werner, H. J. “Analytical energy gradients for multiconfiguration self-consistent field wave functions with frozen core orbitals.J. Chem. Phys. 94, 6708–6715 (1991)
    6. Chakravarty, C., Clary, D. C., Degli Esposti, A., & Werner, H. J. “Calculations on vibrational predissociation of Ar-OH (A2Σ+).J. Chem. Phys. 95, 8149–8165 (1991)
    7. Mänz, Ulrich, Reinsch, E. A., Rosmus, P., Werner, H. J., & Neil, S. O. “Dissociation of NH₃ to NH + H₂.J. Chem. Soc. Faraday Trans. 87, 1809–1814 (1991)
    8. Schmelz, T., Chambaud, G., Rosmus, P., Köppel, H., Cederbaum, L., & Werner, H.-J. “Electronic states of the O3+ radical cation.Chem. Phys. Lett. 183, 209–216 (1991)
    9. Polanyi, J. C., Neumark, D. M., Schatz, G., Truhlar, D. G., Valentini, J. J., Taylor, H., Balint-Kurti, G. G., Manolopoulos, D. E., Child, M. S., Manz, J., Kubach, C., Bowman, J. M., Laganà, A., Aguilar, A., Gimenez, X., Lucas, J. M., Dixon, R. N., … Burnett, K. “General discussion.Faraday Discuss. Chem. Soc. 91, 111–172 (1991)
    10. Spielfiedel, A., Feautrier, N., Chambaud, G., Rosmus, P., & Werner, H. J. “Interactions of Rydberg and valence states in CO₂.Chem. Phys. Lett. 183, 16–20 (1991)
    11. Glenewinkel-Meyer, T., Ottinger, C., Rosmus, P., & Werner, H. J. “MRCI potential energy functions for the charge transfer reactions H+ + HCl(X1Σ+)→ H + HCl+ (X2Πi, A 2Σ+).Chem. Phys. 152, 409–427 (1991)
    12. Follmeg, B., Werner, H. J., & Rosmus, P. “On the rotational angular momentum polarization in N+₂-He. Classical trajectory and hard-ellipsoid model calculations.J. Chem. Phys. 95, 979–985 (1991)
    13. Alexander, Millard H, & Werner, H. “Rotationally inelastic collisions of Li 2 ( A 1 Σ + u ) with Ne: Fully abinitio cross sections and comparison with experiment.J. Chem. Phys. 95, 6524–6535 (1991)
    14. Brommer, M., Chambaud, G., Reinsch, E., Rosmus, P., Spielfiedel, A., Feautrier, N., & Werner, H. “Theoretical potential energy function and rovibronic spectrum of CO + 2 ( X 2 Π g ).J. Chem. Phys. 94, 8070–8082 (1991)
    15. Fischer, I., Bondybey, V. E., Rosmus, P., & Werner, H. J. “Theoretical study of the electronic states of BeLi and Be2+.Chem. Phys. 151, 295–308 (1991)
  30. 1990

    1. Werner, Hans Joachim, & Knowles, P. J. “A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations.Theor. Chim. Acta 78, 175–187 (1990)
    2. Alexander, Millard H., Werner, H. J., Hemmer, T., & Knowles, P. J. “Ab initio study of the energetics of the spin-allowed and spin-forbidden decomposition of HN3.J. Chem. Phys. 93, 3307–3318 (1990)
    3. Esposti, A. D., & Werner, H. “Abinitio calculation of the OH ( X 2 Π, A 2 Σ + )+Ar potential energy surfaces and quantum scattering studies of rotational energy transfer in the OH ( A 2 Σ + ) state.J. Chem. Phys. 93, 3351–3366 (1990)
    4. Senekowitsch, Jörg, ONeil, S. V., Werner, H., & Knowles, P. J. “Abinitio calculation of the X 2 Σ + and A 2 Π states of CF+.J. Chem. Phys. 93, 562–569 (1990)
    5. Chakravarty, C., Clary, D. C., Degli Esposti, A., & Werner, H. J. “Calculation of the electronic spectrum for Ar-OH.J. Chem. Phys. 93, 3367–3378 (1990)
    6. Miller, P. J., Rogers, S. A., Senekowitsch, J., Oneil, S. V., Leone, S. R., Werner, H.-J., & Knowles, P. J. “Multireference—configuration interaction (MRCI) calculations of ClO₂+ and experimental observation via electron impact ionization of H₂S.Int. J. Mass Spectrom. Ion Process. 100, 505–519 (1990)
    7. Werner, H. J., Spielfiedel, A., Feautrier, N., Chambaud, G., & Rosmus, P. “On the Rathenau bands in the absorption spectrum of CO₂.Chem. Phys. Lett. 175, 203–208 (1990)
    8. Senekowitsch, J., Carter, S., Rosmus, P., & Werner, H. J. “Potential energy and dipole moment functions of the HCS radical.Chem. Phys. 147, 281–292 (1990)
    9. Jörg, A., Esposti, A. D., & Werner, H. “Quantum scattering study of rotational energy transfer in OH( A 2 Σ + , v ’=0) in collisions with He( 1 S ).J. Chem. Phys. 93, 8757–8763 (1990)
    10. Peterson, K. A., Claude Woods, R., Rosmus, P., & Werner, H. J. “Spectroscopic properties of the X1Σ+ and a 3Π electronic states of CF+, SiF+, and CCl+ by multireference configuration interaction.J. Chem. Phys. 93, 1889–1894 (1990)
    11. Follmeg, B., Rosmus, P., & Werner, H. J. “Theoretical investigation of collision induced rotational alignment in N+₂-He.J. Chem. Phys. 93, 4687–4698 (1990)
    12. Blöcker, J. H., Reinsch, E.-A., Rosmus, P., Werner, H.-J., & Knowles, P. J. “Theoretical radiative transition probabilities of the CS+ ion.Chem. Phys. 147, 99–108 (1990)
    13. Alexander, M. H., Berning, A., Esposti, A. D., Joerg, A., Kliesch, A., & Werner, H. ‐J. “Theoretical Studies of Collision‐induced Energy Transfer in Electronically Excited States.Berichte Der Bunsen-Gesellschaft-Physical Chem. Chem. Phys. 94, 1253–1262 (1990)
  31. 1989

    1. Weis, B., Carter, S., Rosmus, P., Werner, H. J., & Knowles, P. J. “A theoretical rotationally resolved infrared spectrum for H₂O+(X̃2B₁).J. Chem. Phys. 91, 2818–2833 (1989)
    2. Furio, N., Ali, A., Dagdigian, P. J., & Werner, H. J. “Laser excitation of the overlapping CN B-A (8, 7) and B-X (8, 11) bands: The relative phase of the B-A and B-X transition moments.J. Mol. Spectrosc. 134, 199–213 (1989)
    3. Werner, H., Follmeg, B., Alexander, M. H., & Lemoine, D. “Quantum scattering studies of electronically inelastic collisions of CN ( X 2 Σ + , A 2 Π) with He.J. Chem. Phys. 91, 5425–5439 (1989)
    4. Senekowitsch, Jörg, Carter, S., Zilch, A., Werner, H. J., Handy, N. C., & Rosmus, P. “Theoretical rotational-vibrational spectrum of H₂S.J. Chem. Phys. 90, 783–794 (1989)
    5. Oneil, S. V., Nesbitt, D. J., Rosmus, P., Werner, H. J., & Clary, D. C. “Weakly bound NeHF.J. Chem. Phys. 91, 711–721 (1989)
  32. 1988

    1. Senekowitsch, J., Carter, S., Werner, H. J., & Rosmus, P. “Ab initio calculations of the vibration-rotation spectrum of HCS-.J. Chem. Phys. 88, 2641–2651 (1988)
    2. Miller, S., Tennyson, J., Follmeg, B., Rosmus, P., & Werner, H. J. “Ab initio investigation of the bound rovibrational states in the electronic ground state of HeN+₂.J. Chem. Phys. 89, 2178–2184 (1988)
    3. Werner, Hans Joachim, Follmeg, B., & Alexander, M. H. “Adiabatic and diabetic potential energy surfaces for collisions of CN (X 2Σ+, A 2Π) with He.J. Chem. Phys. 89, 3139–3151 (1988)
    4. Werner, Hans Joachim, & Knowles, P. J. “An efficient internally contracted multiconfiguration-reference configuration interaction method.J. Chem. Phys. 89, 5803–5814 (1988)
    5. Knowles, P. J., & Werner, H. J. “An efficient method for the evaluation of coupling coefficients in configuration interaction calculations.Chem. Phys. Lett. 145, 514–522 (1988)
    6. Alexander, Millard H, Werner, H., & Dagdigian, P. J. “Energetics and spin‐ and Λ‐doublet selectivity in the infrared multiphoton dissociation HN₃ ( X̃1 A ’)→N+ ( X1 Σ+ g )+NH( X3Σ₂ , a1Δ): Theory.J. Chem. Phys. 89, 1388–1400 (1988)
    7. Knowles, P. J., Rosmus, P., & Werner, H. J. “On the assignment of the electronically excited singlet states in linear CO₂.Chem. Phys. Lett. 146, 230–235 (1988)
    8. Knowles, P. J., Werner, H. J., Hay, P. J., & Cartwright, D. C. “The A2Π-X2Σ+red and B2Σ+-X2Σ+violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities.J. Chem. Phys. 89, 7334–7343 (1988)
    9. Mänz, U., Rosmus, P., Werner, H. J., & Botschwina, P. “The first excited triplet state of NH₃.Chem. Phys. 122, 387–393 (1988)
    10. Senekowitsch, J., Zilch, A., Carter, S., Werner, H. J., Rosmus, P., & Botschwina, P. “Theoretical calculations of the vibrational transition probabilities in hydrogen selenide.Chem. Phys. 122, 375–386 (1988)
  33. 1987

    1. McCarthy, M. I., Rosmus, P., Werner, H. ‐J., Botschwina, P., & Vaida, V. “Dissociation of NH 3 to NH₂ +H.J. Chem. Phys. 86, 6693–6700 (1987)
    2. Werner, Hans Joachim, Mänz, U., & Rosmus, P. “On the structure and stability of the H₂O- ion.J. Chem. Phys. 87, 2913–2918 (1987)
    3. ONeil, S. V., Rosmus, P., & Werner, H. ‐J. “The radiative lifetime of A 1 Π u C 2.J. Chem. Phys. 87, 2847–2853 (1987)
    4. Vaida, V., McCarthy, M. I., Engelking, P. C., Rosmus, P., Werner, H. ‐J., & Botschwina, P. “The ultraviolet absorption spectrum of the A ̃ 1 A ‘ 2 ← X̃1 A 1 transition of jet‐cooled ammonia.J. Chem. Phys. 86, 6669–6676 (1987)
    5. Rosmus, P., Botschwina, P., Werner, H. ‐J., Vaida, V., Engelking, P. C., & McCarthy, M. I. “Theoretical A 1 A ‘ 2 – X1 A 1 absorption and emission spectrum of ammonia.J. Chem. Phys. 86, 6677–6692 (1987)
    6. Folomeg, B., Rosmus, P., & Werner, H. J. “Vibration-rotation transition probabilities in CH+ and CD+.Chem. Phys. Lett. 136, 562–565 (1987)
    7. Senekowitsch, J, Carter, S., Werner, H. J., & Rosmus, P. “Vibrational radiative lifetimes in H₂Se and HCS-.Chem. Phys. Lett. 140, 375–380 (1987)
  34. 1986

    1. Botschwina, P., Zilch, A., Werner, H. J., Rosmus, P., & Reinsch, E. A. “Ab initio calculation of potential energy surfaces and spectroscopic properties of H₂S and H₃S+.J. Chem. Phys. 85, 5107–5116 (1986)
    2. Botschwina, P., Zilch, A., Rosmus, P., Werner, H. ‐J., & Reinsch, E. ‐A. “An abinitio calculation of the near‐equilibrium potential energy surface and vibrational frequencies of H₂ Br+ and its isotopomers.J. Chem. Phys. 84, 1683–1686 (1986)
    3. Werner, Hans Joachim, & Buckingham, A. D. “An accurate ab initio calculation of the dipole moment function of GeH.Chem. Phys. Lett. 125, 433–437 (1986)
    4. ONeil, S. V., Rosmus, P., Norcross, D. W., & Werner, H. J. “Bound electronic states of HCl₂.J. Chem. Phys. 85, 7232–7240 (1986)
    5. Mänz, Ullrich, Zilch, A., Rosmus, P., & Werner, H. J. “MCSCF-CI calculations of infrared transition probabilities in the CH₂ and NH₂ ions.J. Chem. Phys. 84, 5037–5044 (1986)
    6. Senekowitsch, J., Rosmus, P., Werner, H. J., & Larsson, M. “MCSCF-CI Calculations of Radiative Transition Probabilities of PH and PD.Zeitschrift Fur Naturforsch. - Sect. A J. Phys. Sci. 41, 719–723 (1986)
    7. Rosmus, P., Werner, H. J., Reinsch, E. A., & Larsson, M. “Multireference CI calculations of radiative transition probabilities between low lying quartet states of the C₂+ ion.J. Electron Spectros. Relat. Phenomena 41, 289–296 (1986)
    8. Werner, H. J. and Rosmus, P. and Botschwina, P. and McCarthy, M. and Vaida, V. “The A-X absorption-spectrum and the photodissociation of ammonia192, 95–PHYS (1986)
    9. Langhoff, S. R., Werner, H. J., & Rosmus, P. “Theoretical transition probabilities for the OH meinel system.J. Mol. Spectrosc. 118, 507–529 (1986)
    10. Banks, A. J., Clary, D. C., & Werner, H. ‐J. “Vibrational relaxation of N+ by collision with He atoms.J. Chem. Phys. 84, 3788–3797 (1986)
  35. 1985

    1. Werner, Hans Joachim, & Knowles, P. J. “A second order multiconfiguration SCF procedure with optimum convergence.J. Chem. Phys. 82, 5053–5063 (1985)
    2. Senekowitsch, Jörg, Werner, H., Rosmus, P., Reinsch, E., & ONeil, S. V. “Abinitio calculations of radiative transition probabilities in SH, SH+ , and SH −.J. Chem. Phys. 83, 4661–4667 (1985)
    3. Knowles, P. J., & Werner, H. J. “An efficient second-order MC SCF method for long configuration expansions.Chem. Phys. Lett. 115, 259–267 (1985)
    4. Werner, Hans Joachim, & Martin, R. L. “Unlinked cluster and relativistic contributions to the bonding in Cu₂.Chem. Phys. Lett. 113, 451–456 (1985)
  36. 1984

    1. Senekowitsch, J., Rosmus, P., Domcke, W., & Werner, H. J. “An accurate potential energy function of the H₂₂ ion at large internuclear distances.Chem. Phys. Lett. 111, 211–214 (1984)
    2. Werner, Hans Joachim. “Molecular properties from MCSCF-SCEP wave functions. II. Calculation of electronic transition moments.J. Chem. Phys. 80, 5080–5084 (1984)
    3. Rosmus, Pavel, & Werner, H. J. “Multireference-CI calculations of radiative transition probabilities in C₂₂.J. Chem. Phys. 80, 5085–5088 (1984)
    4. Werner, Hans Joachim, Rosmus, P., Schätzl, W., & Meyer, W. “PNO-CEPA and MCSCF-SCEP calculations of transition probabilities in OH, HF+, and HCl+.J. Chem. Phys. 80, 831–839 (1984)
    5. Clary, D. C., & Werner, H. J. “Quantum calculations on the rate constant for the O + OH reaction.Chem. Phys. Lett. 112, 346–350 (1984)
    6. Handy, N. C., Nobes, R. H., & Werner, H. J. “The ethylene radical cation: Twisted or planar?Chem. Phys. Lett. 110, 459–463 (1984)
  37. 1983

    1. Werner, Hans Joachim, Rosmus, P., & Reinsch, E. A. “Molecular properties from MCSCF-SCEP wave functions. I. Accurate dipole moment functions of OH, OH₂, and OH+.J. Chem. Phys. 79, 905–916 (1983)
  38. 1982

    1. Rosmus, Pavel, Werner, H. J., & Grimm, M. “Ab initio calculations of infrared transition rates in the ground states of BF and BF+.Chem. Phys. Lett. 92, 250–256 (1982)
    2. Klein, R., Rosmus, P., & Werner, H. J. “Ab initio calculations of low lying states of the BH+and AIH+ions.J. Chem. Phys. 77, 3559–3570 (1982)
    3. Werner, Hans Joachim, Rosmus, P., & Grimm, M. “Ab initio calculations of radiative transition probabilities in the X1σ+state of SiO and the X2σ+and A2Π states of SiO+.Chem. Phys. 73, 169–178 (1982)
    4. Werner, Hans Joachim, & Rosmus, P. “Ab initio calculations of radiative transition probabilities in the X1Σ+ground state of the NO+ion.J. Mol. Spectrosc. 96, 362–367 (1982)
    5. Rosmus, Pavel, & Werner, H. J. “Ab initio calculations of radiative transition probabilities in the X2∑+and A2n electronic states of CO+.Mol. Phys. 47, 661–672 (1982)
    6. Werner, Hans Joachim, & Reinsch, E. A. “The self-consistent electron pairs method for multiconfiguration reference state functions.J. Chem. Phys. 76, 3144–3156 (1982)
  39. 1981

    1. Werner, Hans Joachim, & Meyer, W. “A quadratically convergent MCSCF method for the simultaneous optimization of several states.J. Chem. Phys. 74, 5794–5801 (1981)
    2. Werner, Hans Joachim, Reinsch, E. A., & Rosmus, P. “Ab initio calculation of the dipole moment function of hydrogen iodide.Chem. Phys. Lett. 78, 311–315 (1981)
    3. Werner, Hans Joachim. “MCSCF calculation of the dipole moment function of CO.Mol. Phys. 44, 111–123 (1981)
    4. Werner, Hans Joachim, & Meyer, W. “MCSCF study of the avoided curve crossing of the two lowest1∑+states of LiF.J. Chem. Phys. 74, 5802–5807 (1981)
  40. 1980

    1. Werner, Hans Joachim, & Meyer, W. “A quadratically convergent multiconfiguration-self-consistent field method with simultaneous optimization of orbitals and Cl coefficients.J. Chem. Phys. 73, 2342–2356 (1980)
    2. Rosmus, P., & Werner, H. J. “Einstein transition-probability coefficients in the electronic ground states of the diatomic hydrides.J. Mol. Struct. 60, 405–408 (1980)
    3. Werner, Hans Joachim, & Rosmus, P. “Theoretical dipole moment functions of the HF, HCl, and HBr molecules.J. Chem. Phys. 73, 2319–2328 (1980)
  41. 1978

    1. Werner, Hans Joachim, Schulten, K., & Weller, A. “Electron transfer and spin exchange contributing to the magnetic field dependence of the primary photochemical reaction of bacterial photosynthesis.BBA - Bioenerg. 502, 255–268 (1978)
    2. Werner, Hans Joachim, Staerk, H., & Weiler, A. “Solvent, isotope, and magnetic field effects in the geminate recombination of radical ion pairs.J. Chem. Phys. 68, 2419–2426 (1978)
    3. Schomburg, H., Staerk, H., Weller, A., & Werner, H. J. “Temperature dependence of the geminate recombination of radical ion pairs.Chem. Phys. Lett. 56, 399–403 (1978)
  42. 1977

    1. Werner, H. J., Schulten, Z., & Schulten, K. “Theory of the magnetic field modulated geminate recombination of radical ion pairs in polar solvents: Application to the pyrene-N,N-dimethylaniline system.J. Chem. Phys. 67, 646–663 (1977)
  43. 1976

    1. Werner, Hans Joachim, & Meyer, W. “Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms.Phys. Rev. A 13, 13–16 (1976)
    2. Schulten, K., Staerk, H., Weller, A., Werner, H.-J., & Nickel, B. “Magnetic Field Dependence of the Geminate Recombination of Radical Ion Pairs in Polar Solvents.Zeitschrift Fur Phys. Chemie-Frankfurt 101, 371–390 (1976)
    3. Werner, Hans-Joachim, & Meyer, W. “PNO-CI and PNO-CEPA studies of electron correlation effects.Mol. Phys. 31, 855–872 (1976)
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