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Ghost orbitals in semiempirical methods. Estimation of basis set superposition error
Author(s) -
Lipiński Józef,
Chojnacki Henryk
Publication year - 1981
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.560190518
Subject(s) - cndo/2 , superposition principle , basis set , supermolecule , valence (chemistry) , basis (linear algebra) , atomic orbital , computational chemistry , chemistry , molecular physics , physics , quantum mechanics , mathematics , density functional theory , geometry , molecule , electron
Based on the all‐valence ZDO SCF approximation a procedure for estimating the basis set superposition error ( BSSE ) in semiempirical CNDO / INDO methods has been proposed. The results of the calculation show that the BSSE effect may improve the results obtained from the standard CNDO / INDO supermolecule calculation. The estimated BSSE effect enables one to explain some recently reported artificial structures for water and ethylene dimers.