| Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations F Weigend, A Köhn, C Hättig The Journal of chemical physics 116 (8), 3175-3183, 2002 | 2070 | 2002 |
| CC2 excitation energy calculations on large molecules using the resolution of the identity approximation C Hättig, F Weigend The Journal of Chemical Physics 113 (13), 5154-5161, 2000 | 1593 | 2000 |
| The D alton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014 | 1414 | 2014 |
| Wiley Interdiscip F Furche, R Ahlrichs, C Hättig, W Klopper, M Sierka, F Weigend Rev.: Comput. Mol. Sci 4 (2), 91-100, 2014 | 850 | 2014 |
| Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr C Hättig Physical Chemistry Chemical Physics 7 (1), 59-66, 2005 | 807 | 2005 |
| TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ... The Journal of chemical physics 152 (18), 2020 | 806 | 2020 |
| Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn A Hellweg, C Hättig, S Höfener, W Klopper Theoretical Chemistry Accounts 117 (4), 587-597, 2007 | 759 | 2007 |
| Response functions from Fourier component variational perturbation theory applied to a time‐averaged quasienergy O Christiansen, P Jørgensen, C Hättig International Journal of Quantum Chemistry 68 (1), 1-52, 1998 | 651 | 1998 |
| Explicitly correlated electrons in molecules C Hattig, W Klopper, A Kohn, DP Tew Chemical reviews 112 (1), 4-74, 2012 | 555 | 2012 |
| Turbomole F Furche, R Ahlrichs, C Hättig, W Klopper, M Sierka, F Weigend Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 91-100, 2014 | 538 | 2014 |
| Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation C Hättig The Journal of chemical physics 118 (17), 7751-7761, 2003 | 538 | 2003 |
| Structure optimizations for excited states with correlated second-order methods: CC2 and ADC (2) C Hättig Advances in quantum chemistry 50, 37-60, 2005 | 506 | 2005 |
| Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation C Hättig, A Köhn The Journal of chemical physics 117 (15), 6939-6951, 2002 | 496 | 2002 |
| Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation A Köhn, C Hättig The Journal of chemical physics 119 (10), 5021-5036, 2003 | 440 | 2003 |
| DALTON, a molecular electronic structure program T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ... Release 1, 63, 2001 | 350 | 2001 |
| Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states A Hellweg, SA Grün, C Hättig Physical Chemistry Chemical Physics 10 (28), 4119-4127, 2008 | 346 | 2008 |
| Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: The role of electron-driven proton-transfer processes AL Sobolewski, W Domcke, C Hättig Proceedings of the National Academy of Sciences 102 (50), 17903-17906, 2005 | 333 | 2005 |
| Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12 C Hättig, DP Tew, A Köhn The Journal of chemical physics 132 (23), 2010 | 319 | 2010 |
| Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets DP Tew, W Klopper, C Neiss, C Hättig Physical Chemistry Chemical Physics 9 (16), 1921-1930, 2007 | 290 | 2007 |
| Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation C Hättig, A Hellweg, A Köhn Physical Chemistry Chemical Physics 8 (10), 1159-1169, 2006 | 280 | 2006 |
David TewUniversity of Oxford在 chem.ox.ac.uk 的电子邮件经过验证
