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Molecular multibond dissociation with small complete active space augmented by correlation density functionals

Autor
Hapka, Michał
Pernal, Katarzyna
Gritsenko, Oleg
Data publikacji
2020
Abstrakt (EN)

Molecular multibond dissociation displays a variety of electron correlation effects posing a challenge for theoretical description. We propose a CASΠ(M)DFT approach, which includes these effects in an efficient way by combining the complete active space self-consistent field method with density functional theory (DFT). Within CASΠ(M)DFT, a small complete active space (CAS) accounts for the long-range intrabond and middle-range interbond nondynamic correlation in the stretched bonds. The common short-range dynamic correlation is calculated with the Lee–Yang–Parr (LYP) correlation DFT functional corrected for the suppression of dynamic correlation with nondynamic correlation. The remaining middle-range interbond dynamic correlation is evaluated with the modified LYP functional of the bond densities. As a result, CASΠ(M)DFT potential energy curves (PECs) calculated in the relatively small triple-zeta basis closely reproduce the benchmark complete basis set PECs for the following prototype multibonded molecules: N2, CO, H2O, and C2.

Dyscyplina PBN
nauki chemiczne
Czasopismo
Journal of Chemical Physics
Tom
152
Zeszyt
20
Strony od-do
204118
ISSN
0021-9606
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