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On the application of conventional quantum chemistry methods of computation to states perturbed by the continuous spectrum
Author(s) -
Nicolaides Cleanthes A.
Publication year - 1999
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/(sici)1097-461x(1999)71:2<209::aid-qua10>3.0.co;2-p
Subject(s) - chemistry , quantum chemistry , computational chemistry , computation , density functional theory , quantum , spectrum (functional analysis) , affinities , quantum chemical , statistical physics , quantum mechanics , physics , algorithm , stereochemistry , molecule , mathematics , organic chemistry , electrode , electrochemistry
The suitability for calculating accurately electron affinities (positive or negative) of the QCISD(T), of the B3LYP density functional, and of similar methods is examined critically, using as examples the B −3 P , 1 D , and Be −2 P states discussed recently by Bauschlicher [Int. J. Quantum Chem. 66, 285 (1998)]. It is pointed out that for negative ion states above the threshold the framework of their calculation must be based on theory which accounts correctly for the contribution of the open channels. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 209–213, 1999