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Study on improving the accuracy of the total energy calculated by the DV –Xα method
Author(s) -
Li LeMin,
Hong GongYi
Publication year - 1994
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.560490402
Subject(s) - truncation (statistics) , basis (linear algebra) , energy (signal processing) , total energy , truncation error , chemistry , algorithm , computational physics , mathematics , physics , computational chemistry , statistical physics , quantum mechanics , statistics , geometry , psychology , displacement (psychology) , psychotherapist
The effect of the truncation errors resulting from the numerical integration on the accuracy of the calculation results in the DV –Xα method is analyzed and it is shown that evaluating the overlap integrals analytically or adopting orthogonalized basis sets can reduce the errors on the density matrices to the second order. An approach to improve the calculation accuracy of the total energy is proposed based on the error analysis. The calculation results for several molecules are presented to demonstrate the conclusion. © 1994 John Wiley & Sons, Inc.