Open Access
Theoretical Chemistry Accounts, volume 139, issue 1, publication number 17
Atomic effective potentials for starting molecular electronic structure calculations
Laikov Dimitri N
1
,
Briling Ksenia R
1
Publication type: Journal Article
Publication date: 2020-01-01
Journal:
Theoretical Chemistry Accounts
Quartile SCImago
Q3
Quartile WOS
Q4
Impact factor: 1.7
ISSN: 1432881X, 14322234
Physical and Theoretical Chemistry
Abstract
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for hydrogen through nobelium, for starting molecular electronic structure calculations by a simple diagonalization. For each element, all terms but one are optimized in an isolated-atom Hartree–Fock calculation, and the last one is parametrized on a set of molecules. This one-parameter-per-atom model gives a good starting guess for typical molecules and may be of interest even on its own.
Citations by journals
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1
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Journal of Chemical Physics
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Journal of Chemical Physics
1 publication, 25%
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International Journal of Quantum Chemistry
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International Journal of Quantum Chemistry
1 publication, 25%
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Digital Discovery
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Digital Discovery
1 publication, 25%
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Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation
1 publication, 25%
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1
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Citations by publishers
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1
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
1 publication, 25%
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Wiley
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Wiley
1 publication, 25%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 25%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
1 publication, 25%
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1
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Laikov D. N., Briling K. R. Atomic effective potentials for starting molecular electronic structure calculations // Theoretical Chemistry Accounts. 2020. Vol. 139. No. 1. 17
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Laikov D. N., Briling K. R. Atomic effective potentials for starting molecular electronic structure calculations // Theoretical Chemistry Accounts. 2020. Vol. 139. No. 1. 17
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TY - JOUR
DO - 10.1007/s00214-019-2521-3
UR - https://doi.org/10.1007%2Fs00214-019-2521-3
TI - Atomic effective potentials for starting molecular electronic structure calculations
T2 - Theoretical Chemistry Accounts
AU - Briling, Ksenia R
AU - Laikov, Dimitri N
PY - 2020
DA - 2020/01/01 00:00:00
PB - Springer Nature
IS - 1
VL - 139
SN - 1432-881X
SN - 1432-2234
ER -
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@article{2020_Laikov,
author = {Ksenia R Briling and Dimitri N Laikov},
title = {Atomic effective potentials for starting molecular electronic structure calculations},
journal = {Theoretical Chemistry Accounts},
year = {2020},
volume = {139},
publisher = {Springer Nature},
month = {jan},
url = {https://doi.org/10.1007%2Fs00214-019-2521-3},
number = {1},
doi = {10.1007/s00214-019-2521-3}
}
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