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christof haettig
christof haettig
Faculty for Chemistry and Biochemistry, RUB
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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
20442002
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
15762000
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
13832014
Turbomole
F Furche, R Ahlrichs, C Hättig, W Klopper, M Sierka, F Weigend
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 91-100, 2014
10482014
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
7962005
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
7462020
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
7142007
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
6461998
Explicitly correlated electrons in molecules
C Hattig, W Klopper, A Kohn, DP Tew
Chemical reviews 112 (1), 4-74, 2012
5432012
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
5292003
Structure optimizations for excited states with correlated second-order methods: CC2 and ADC (2)
C Hättig
Advances in quantum chemistry 50, 37-60, 2005
4972005
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
4912002
Wiley Interdiscip
F Furche, R Ahlrichs, C Hättig, W Klopper, M Sierka, F Weigend
Rev.: Comput. Mol. Sci 4 (2), 91-100, 2014
4512014
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
4402003
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...
Release 1, 63, 2001
3502001
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
3422008
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
3322005
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
3122010
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
2862007
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
2782006
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