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Application of AGP wave functions to the ground states of Li 2 and CH +
Author(s) -
Elander Nils,
Sangfelt Erland,
Kurtz Henry,
Goscinski Osvaldo
Publication year - 1983
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.560230328
Subject(s) - wave function , ground state , chemistry , function (biology) , atomic physics , potential energy , energy (signal processing) , computational chemistry , physics , quantum mechanics , evolutionary biology , biology
The AGP wave function is used to describe the ground state potential energy curves of Li 2 and CH + . Moderate size basis sets are used. The computational aspects of the AGP optimization are discussed and the nature of the AGP wave function versus internuclear separation is examined.