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Relevant space within the spin‐adapted reduced Hamiltonian theory. I. Study of the BH molecule
Author(s) -
Valdemoro C.,
De LaraCastells M. P.,
Bochicchio R.,
PérezRomero E.
Publication year - 1997
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(1997)65:2<97::aid-qua1>3.0.co;2-v
Subject(s) - hamiltonian (control theory) , eigenvalues and eigenvectors , truncation (statistics) , hamiltonian matrix , atomic orbital , basis set , molecule , chemistry , computational chemistry , physics , quantum mechanics , mathematical physics , statistical physics , mathematics , symmetric matrix , mathematical optimization , statistics , electron
The algorithm for evaluating the elements of the spin‐adapted reduced Hamiltonian (2‐SRH) involves the whole basis set of molecular orbitals. However, under a specific condition, its eigenvectors are very sparse. These two properties lead us here to propose a projection of the 2‐SRH matrix, which is equivalent to an effective truncation which facilitates considerably the applicability of the SRH method. The criteria for performing this truncation, amounting to the determination of a relevant space are discussed. The results obtained for the BH molecule are analyzed here. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 97–105, 1997
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