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Ab initio molecular calculations with pseudopotentials: Higher quality calculations on Li 2 , LiH, and BeH 2
Author(s) -
Gáspár R.,
Gáspár R.
Publication year - 1982
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.560220217
Subject(s) - quality (philosophy) , atomic physics , chemistry , dipole , ab initio , simple (philosophy) , ab initio quantum chemistry methods , convergence (economics) , energy (signal processing) , computational chemistry , physics , molecule , quantum mechanics , philosophy , organic chemistry , epistemology , economics , economic growth
New psudopotentials of higher quality have been used in ab initio molecular calculations. Simple molecular systems like Li 2 , LiH, and BeH 2 have been investigated with varying basis sets. Energy, geometrical parameters, and dipole moments have been determined. The convergence properties of the various quantities have been investigated. They show characteristic behavior, e.g., stationary value for the energy where such behavior may be expected.