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christof haettig
christof haettig
Faculty for Chemistry and Biochemistry, RUB
Verified email at rub.de
Title
Cited by
Cited by
Year
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
21332002
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
16212000
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
14722014
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
9172020
Wiley Interdiscip
F Furche, R Ahlrichs, C Hättig, W Klopper, M Sierka, F Weigend
Rev.: Comput. Mol. Sci 4 (2), 91-100, 2014
8662014
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
8272005
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
7972007
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
6571998
Explicitly correlated electrons in molecules
C Hattig, W Klopper, A Kohn, DP Tew
Chemical reviews 112 (1), 4-74, 2012
5732012
Turbomole
F Furche, R Ahlrichs, C Hättig, W Klopper, M Sierka, F Weigend
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 91-100, 2014
5592014
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
5472003
Structure optimizations for excited states with correlated second-order methods: CC2 and ADC (2)
C Hättig
Advances in quantum chemistry 50, 37-60, 2005
5202005
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
5012002
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
4432003
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
3632008
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...
Release 1, 63, 2001
3512001
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
3422005
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
3292010
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
2932007
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
2832006
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Articles 1–20