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Introducing LibXC into GAMESS (US)

Igor S Gerasimov 1, 2, 3
Igor S Gerasimov
, 
Federico Zahariev 4
Federico Zahariev
, 
Sarom S Leang 5
Sarom S Leang
, 
Anton Borisovich Tesliuk 6
Anton Borisovich Tesliuk
, 
Mark S Gordon 4
Mark S Gordon
, 
10.1016/j.mencom.2021.04.008
Published 2021-04-28
Communication , Volume 31, Issue 3, 302-305
5
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Gerasimov I. S. et al. Introducing LibXC into GAMESS (US) // Mendeleev Communications. 2021. Vol. 31. No. 3. pp. 302-305.
GOST all authors (up to 50) Copy
Gerasimov I. S., Zahariev F., Leang S. S., Tesliuk A. B., Gordon M. S., Medvedev M. G. Introducing LibXC into GAMESS (US) // Mendeleev Communications. 2021. Vol. 31. No. 3. pp. 302-305.
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TY - JOUR
DO - 10.1016/j.mencom.2021.04.008
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.04.008
TI - Introducing LibXC into GAMESS (US)
T2 - Mendeleev Communications
AU - Gerasimov, Igor S
AU - Zahariev, Federico
AU - Leang, Sarom S
AU - Tesliuk, Anton Borisovich
AU - Gordon, Mark S
AU - Medvedev, Michael G
PY - 2021
DA - 2021/04/28
PB - Mendeleev Communications
SP - 302-305
IS - 3
VL - 31
ER -
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@article{2021_Gerasimov,
author = {Igor S Gerasimov and Federico Zahariev and Sarom S Leang and Anton Borisovich Tesliuk and Mark S Gordon and Michael G Medvedev},
title = {Introducing LibXC into GAMESS (US)},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.04.008},
number = {3},
pages = {302--305},
doi = {10.1016/j.mencom.2021.04.008}
}
MLA
Cite this
MLA Copy
Gerasimov, Igor S., et al. “Introducing LibXC into GAMESS (US).” Mendeleev Communications, vol. 31, no. 3, Apr. 2021, pp. 302-305. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.04.008.

Keywords

density functional theory
DFT
exchange–correlation functionals
GAMESS
LibXC
quantum chemistry

Abstract

The interface between LibXC and GAMESS (US), which enables the latter to perform calculations with >200 popular density functional approximations, including recently proposed r2SCAN, M06-SX and CAM-QTP00, is presented. The LibXC-GAMESS interface allows users to specify custom functionals as linear combinations of the present ones, exact exchange (producing hybrids) and MP2-correlation (producing double-hybrids).

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