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Scaling in pseudopotential theory
Author(s) -
Gáspár R.
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.560230325
Subject(s) - pseudopotential , extrapolation , scaling , basis set , gaussian , valence (chemistry) , chemistry , atomic physics , molecule , computational chemistry , physics , density functional theory , quantum mechanics , geometry , mathematics , mathematical analysis
Simple Gaussian nonlocal pseudopotentials are determined for K shells. Extrapolation formulas are derived for the parameters as functions of the reduced atomic number. Small hydrids are used for the basis function analysis. Comparison is made with the set of molecules in the book by Snyder and Basch, and detailed results are presented for the molecules BH 3 , CH 4 , NH 3 , H 2 O, HF, N 2 , CO, BF, CH 3 F, C 2 H 2 , HCN, CHONH 2 , and CHOOH. Results on energy levels, total energy, total valence energy and dipolmoment and in a few cases some geometry predictions are made.