The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach.
J Chem Phys
; 148(8): 084113, 2018 Feb 28.
Article
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| MEDLINE
| ID: mdl-29495795
ABSTRACT
The any particle molecular orbital grid-based Hartree-Fock approach (APMO-GBHF) is proposed as an initial step to perform multi-component post-Hartree-Fock, explicitly correlated, and density functional theory methods without basis set errors. The method has been applied to a number of electronic and multi-species molecular systems. Results of these calculations show that the APMO-GBHF total energies are comparable with those obtained at the APMO-HF complete basis set limit. In addition, results reveal a considerable improvement in the description of the nuclear cusps of electronic and non-electronic densities.
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MEDLINE
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En
Revista:
J Chem Phys
Año:
2018
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Article
País de afiliación:
Colombia