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Waller‐hartree ci calculations
Author(s) -
Lim T. K.,
Jesudason C. G.
Publication year - 2009
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.560220827
Subject(s) - hartree , wave function , atomic orbital , energy (signal processing) , electronic correlation , spin (aerodynamics) , basis (linear algebra) , physics , quantum mechanics , configuration interaction , atom (system on chip) , atomic physics , chemistry , computational chemistry , molecule , mathematics , thermodynamics , geometry , electron , computer science , embedded system
Spin‐free Waller‐Hartree wavefunctions with correlated basis orbitals are used in a configuration interaction (CI) calculation for Li atom. Local energy is used instead of the expectation energy so that the Schrödinger equation can be solved without integration. It is shown that with appropriate inclusion of the correlation factors an exact energy can be obtained, and the CI convergency is very fast.