Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
%0 Journal Article
%1 werner2023accurate
%A Werner, Hans-Joachim
%A Hansen, Andreas
%D 2023
%I American Chemical Society
%J Journal of chemical theory and computation
%K ubs_10003 ubs_20003 ubs_30039 unibibliografie wos
%N 20
%P 7007-7030
%R 10.1021/acs.jctc.3c00270
%T Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA
%V 19
@article{werner2023accurate,
added-at = {2023-12-15T16:12:15.000+0100},
affiliation = {Werner, HJ (Corresponding Author), Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany.
Hansen, A (Corresponding Author), Univ Bonn, Mulliken Ctr Theoret Chem, D-53115 Bonn, Germany.
Werner, Hans-Joachim, Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany.
Hansen, Andreas, Univ Bonn, Mulliken Ctr Theoret Chem, D-53115 Bonn, Germany.},
author = {Werner, Hans-Joachim and Hansen, Andreas},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/275fc9abbe17b80434724b4c5a10b8f79/unibiblio},
doi = {10.1021/acs.jctc.3c00270},
interhash = {fe0274f4fadc7bc2a0e48436b4e3443f},
intrahash = {75fc9abbe17b80434724b4c5a10b8f79},
issn = {{1549-9618} and {1549-9626}},
journal = {Journal of chemical theory and computation},
keywords = {ubs_10003 ubs_20003 ubs_30039 unibibliografie wos},
language = {eng},
number = 20,
pages = {7007-7030},
publisher = {American Chemical Society},
research-areas = {Chemistry; Physics},
timestamp = {2023-12-15T16:12:15.000+0100},
title = {Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA},
unique-id = {WOS:001034939400001},
volume = 19,
year = 2023
}
