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Simple technique to obtain correlated energy curves: LiH calculations
Author(s) -
Moscardó Federico,
DelgadoBarrio Gerardo
Publication year - 1981
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.560190102
Subject(s) - simple (philosophy) , hartree–fock method , coulomb , potential energy , energy (signal processing) , atomic physics , potential method , chemistry , physics , quantum mechanics , mathematics , algorithm , philosophy , epistemology , electron
The possibility of applying the half‐projected Hartree–Fock method together with the Coulomb hole model to obtain cofrelated potential‐energy curves is investigated. Here we report calculations performed on the LiH molecule. The results show that this combined technique can provide potential curves very near to the experimental ones with a similar effort to that involved in the Hartree–Fock calculations.