Mendeleev Communications
,  volume 31 ,  issue 3 ,  pages 302-305

Introducing LibXC into GAMESS (US)

Igor S. Gerasimov 1, 2, 3
, 
Federico Zahariev 4
, 
Sarom S Leang 5
, 
Anton Tesliuk 6
, 
Mark Gordon 4
, 
Michael G. Medvedev 1, 3
1
 
2
 
3
 
4
 
5
 
EP Analytics, 12121 Scripps Summit Dr. Ste. 130, San Diego, California 92131, USA | 
6
 
Publication type: Journal Article
Publication date: 2021-05-28
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General 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).
Found 
Found 

Top-30

Journals

1
2
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2, 40%
Journal of Chemical Theory and Computation
2 publications, 40%
Mendeleev Communications, 1, 20%
Mendeleev Communications
1 publication, 20%
Russian Chemical Bulletin
Russian Chemical Bulletin, 1, 20%
Russian Chemical Bulletin
1 publication, 20%
Journal of Physical Chemistry A
Journal of Physical Chemistry A, 1, 20%
Journal of Physical Chemistry A
1 publication, 20%
1
2

Publishers

1
2
3
American Chemical Society (ACS)
American Chemical Society (ACS), 3, 60%
American Chemical Society (ACS)
3 publications, 60%
OOO Zhurnal "Mendeleevskie Soobshcheniya", 1, 20%
OOO Zhurnal "Mendeleevskie Soobshcheniya"
1 publication, 20%
Springer Nature
Springer Nature, 1, 20%
Springer Nature
1 publication, 20%
1
2
3
  • We do not take into account publications without a DOI.
  • Statistics recalculated weekly.

Are you a researcher?

Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
5
Share
Cite this
GOST |
Cite this
GOST Copy
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., Gordon M., Medvedev M. G. Introducing LibXC into GAMESS (US) // Mendeleev Communications. 2021. Vol. 31. No. 3. pp. 302-305.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1016/j.mencom.2021.04.008
UR - https://doi.org/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
AU - Gordon, Mark
AU - Medvedev, Michael G.
PY - 2021
DA - 2021/05/28
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 302-305
IS - 3
VL - 31
SN - 0959-9436
SN - 1364-551X
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2021_Gerasimov,
author = {Igor S. Gerasimov and Federico Zahariev and Sarom S Leang and Anton Tesliuk and Mark Gordon and Michael G. Medvedev},
title = {Introducing LibXC into GAMESS (US)},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {may},
url = {https://doi.org/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, May. 2021, pp. 302-305. https://doi.org/10.1016/j.mencom.2021.04.008.