Journal of Chemical Physics, volume 135, issue 13, pages 134120
A new parametrizable model of molecular electronic structure
Publication type: Journal Article
Publication date: 2011-10-07
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set of orthogonalized atom-centered basis functions, the variational equations being solved formally within the minimal basis but the effect of polarization functions being included in the spirit of second-order perturbation theory. It is designed to yield good dipole polarizabilities and improved intermolecular potentials with dispersion terms. The molecular integrals include up to three-center one-electron and two-center two-electron terms, all in simple analytical forms. A method to extract the effective one-electron Hamiltonian of nonlocal-exchange Kohn-Sham theory from the coupled-cluster one-electron density matrix is designed and used to get its matrix representation in a molecule-intrinsic minimal basis as an input to the parametrization procedure – making a direct link to the correlated wavefunction theory. The model has been trained for 15 elements (H, Li–F, Na–Cl, 720 parameters) on a set of 5581 molecules (including ions, transition states, and weakly bound complexes) whose first- and second-order properties were computed by the coupled-cluster theory as a reference, and a good agreement is seen. The model looks promising for the study of large molecular systems, it is believed to be an important step forward from the traditional semiempirical models towards higher accuracy at nearly as low a computational cost.
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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. A new parametrizable model of molecular electronic structure // Journal of Chemical Physics. 2011. Vol. 135. No. 13. p. 134120.
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Laikov D. N. A new parametrizable model of molecular electronic structure // Journal of Chemical Physics. 2011. Vol. 135. No. 13. p. 134120.
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TY - JOUR
DO - 10.1063/1.3646498
UR - https://doi.org/10.1063%2F1.3646498
TI - A new parametrizable model of molecular electronic structure
T2 - Journal of Chemical Physics
AU - Laikov, Dimitri N
PY - 2011
DA - 2011/10/07 00:00:00
PB - American Institute of Physics (AIP)
SP - 134120
IS - 13
VL - 135
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2011_Laikov,
author = {Dimitri N Laikov},
title = {A new parametrizable model of molecular electronic structure},
journal = {Journal of Chemical Physics},
year = {2011},
volume = {135},
publisher = {American Institute of Physics (AIP)},
month = {oct},
url = {https://doi.org/10.1063%2F1.3646498},
number = {13},
pages = {134120},
doi = {10.1063/1.3646498}
}
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MLA
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Laikov, Dimitri N.. “A new parametrizable model of molecular electronic structure.” Journal of Chemical Physics, vol. 135, no. 13, Oct. 2011, p. 134120. https://doi.org/10.1063%2F1.3646498.
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