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christof haettig
christof haettig
Faculty for Chemistry and Biochemistry, RUB
Email verificata su rub.de
Titolo
Citata da
Citata da
Anno
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
20392002
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
15732000
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
13782014
Turbomole
F Furche, R Ahlrichs, C Hättig, W Klopper, M Sierka, F Weigend
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 91-100, 2014
10432014
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
7932005
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
7392020
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
7082007
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
5422012
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
5302003
Structure optimizations for excited states with correlated second-order methods: CC2 and ADC (2)
C Hättig
Advances in quantum chemistry 50, 37-60, 2005
4992005
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
4482014
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
3102010
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
2852007
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
2762006
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