Zobrazeno 1 - 10
of 332
pro vyhledávání: '"Hans-Joachim Werner"'
Publikováno v:
The Journal of chemical physics. 157(23)
A systematic study is made of the accuracy and efficiency of a number of existing quadrature schemes for molecular Kohn–Sham Density-Functional Theory (DFT) using 408 molecules and 254 chemical reactions. Included are the fixed SG-x (x = 0–3) gri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94c060411c9c24d84e7a40636eada9aa
https://pubmed.ncbi.nlm.nih.gov/36550055
https://pubmed.ncbi.nlm.nih.gov/36550055
Autor:
David Kreplin, Hans-Joachim Werner
Publikováno v:
The Journal of chemical physics. 156(21)
In this work, we investigate the optimization of Hartree–Fock (HF) orbitals with our recently proposed combined first- and second-order (SO-SCI) method, which was originally developed for multi-configuration self-consistent field (MCSCF) and comple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a61c23d601f6dd5bfe42fb925fae8ec9
https://pubmed.ncbi.nlm.nih.gov/35676156
https://pubmed.ncbi.nlm.nih.gov/35676156
Autor:
Hans-Joachim Werner, Qianli Ma
Publikováno v:
Journal of Chemical Theory and Computation. 16:3135-3151
We present well-parallelized local implementations of high-spin open-shell coupled cluster methods with single and double excitations (CCSD) using pair natural orbitals (PNOs). The methods are based on the spin-orbital coupled cluster theory using re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a391a3eb77f904ca42231921b476b736
https://doi.org/10.1021/acs.jctc.0c00192
https://doi.org/10.1021/acs.jctc.0c00192
Publikováno v:
Angewandte Chemie. 131:10512-10515
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::83f7ff72315809fe9d7d962b099d1034
https://doi.org/10.1002/ange.201812959
https://doi.org/10.1002/ange.201812959
Publikováno v:
Journal of Chemical Theory and Computation. 15:2291-2305
The internally contracted multireference coupled-cluster (icMRCC) method is analyzed through third order in perturbation theory. Up to second order, the icMRCC perturbation expansion is equivalent to that of the standard Rayleigh-Schrödinger perturb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cbe518faf3161804b85dea5aa45c673c
https://doi.org/10.1021/acs.jctc.8b01301
https://doi.org/10.1021/acs.jctc.8b01301
Autor:
Hans-Joachim Werner, Qianli Ma
Publikováno v:
Journal of chemical theory and computation. 17(2)
We present explicitly correlated open-shell pair natural orbital local coupled-cluster methods, PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12. The methods are extensions of our previously reported PNO-R/UCCSD methods (J. Chem. Theory Comput., 2020, 16, 3135-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e85f22d70665e5dde8d531ebc3fac019
https://pubmed.ncbi.nlm.nih.gov/33405921
https://pubmed.ncbi.nlm.nih.gov/33405921
Autor:
David A. Kreplin, Klaus Doll, Alexander O. Mitrushchenkov, Iakov Polyak, Thomas F. Miller, Tatiana Korona, Kirk A. Peterson, Peter J. Knowles, Hans-Joachim Werner, Qianli Ma, Frederick R. Manby, Daniel Kats, Andreas Heßelmann, Andreas Köhn, Guntram Rauhut, Joshua A. Black, Marat Sibaev
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (14), pp.144107. ⟨10.1063/5.0005081⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (14), pp.144107. ⟨10.1063/5.0005081⟩
International audience; Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34e31d0341cd07fb2a754366eb63a9c2
https://hal.archives-ouvertes.fr/hal-02867077
https://hal.archives-ouvertes.fr/hal-02867077
Publikováno v:
The Journal of chemical physics. 152(7)
A new orbital optimization for the multiconfiguration self-consistent field method is presented. This method combines a second-order (SO) algorithm for the optimization of the active orbitals with the first-order super configuration interaction (SCI)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72b85889687051a19bf8d7e2370cb198
https://pubmed.ncbi.nlm.nih.gov/32087666
https://pubmed.ncbi.nlm.nih.gov/32087666
Autor:
Mustafa Hasanbulli, Trond Saue, Jan Major, Trygve Helgaker, Hans-Joachim Werner, Dage Sundholm, Peter Schwerdtfeger, Lukáš F. Pašteka
Publikováno v:
Molecular Physics
Molecular Physics, Taylor & Francis, In press, ⟨10.1080/00268976.2020.1730989⟩
Molecular Physics, Taylor & Francis, In press, ⟨10.1080/00268976.2020.1730989⟩
International audience; We present a detailed non-relativistic study of the atoms H, He, C and K and the molecule CH4 in the center of a spherical soft confinement potential of the form VN (r) = (r/r0) N with stiffness parameter N and confinement rad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b88419776658235d69d9a7b2cee10d0
https://hal.archives-ouvertes.fr/hal-02900811
https://hal.archives-ouvertes.fr/hal-02900811
Autor:
Mark Dornbach, Hans-Joachim Werner
Publikováno v:
Molecular Physics. 117:1252-1263
We present the theory and an implementation for PAO-LMP2 analytical energy gradients (local second-order Moller-Plesset perturbation theory with domains of projected atomic orbitals), using intrinsic bond orbitals (IBOs). The accuracy of optimised LM
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ac628e9f4abbc716d570403ee5b764f
https://doi.org/10.1080/00268976.2018.1537529
https://doi.org/10.1080/00268976.2018.1537529