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Study of potential curves by UHF ‐type methods. VI. Spin‐extended Hartree–Fock method
Author(s) -
Klimo Villiam,
Tiňo Josef
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560250412
Subject(s) - basis set , hartree–fock method , chemistry , dissociation (chemistry) , perturbation (astronomy) , atomic physics , molecule , physics , computational chemistry , quantum mechanics , organic chemistry
An improved computational procedure of the spin‐extended Hartree–Fock method is presented. The main features of the EHF potential curves for the dissociation of the LiH, BeH, and Li 2 molecules are discussed. The results are compared with curves calculated by the perturbation or CI methods using the same basis set.