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Ab initio molecular calculations with pseudopotentials: calculations of double‐zeta quality on BeH 2 , BH 3 , CH 4 , and C 2 H 6
Author(s) -
Gáspár R.,
Gáspáar R.
Publication year - 1979
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.560150602
Subject(s) - pseudopotential , ab initio , chemistry , gaussian , ab initio quantum chemistry methods , atomic physics , molecular orbital , quality (philosophy) , computational chemistry , molecular physics , physics , quantum mechanics , molecule , organic chemistry
A new form of pseudopotential for applicaiton in ab initio molecular calculations is described. A method for determining pseudopotential parameters is suggested and pseudopotential parameters of double‐zeta quality are presented for the first row atoms of the periodic table. The pseudopotential is especially well suited for incorporation into the floating‐spherical‐Gaussian‐orbital ( FSGO ) method, though it is not restricted to any particular method. Applications of the resulting pseudo‐ FSGO method to BeH 2 , BH 3 , CH 4 , and C 2 H 6 are presented.