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The application of cholesky decomposition in valence bond calculation
Author(s) -
Gong Xiping,
Chen Zhenhua,
Wu Wei
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24442
Subject(s) - cholesky decomposition , chemistry , atomic orbital , valence (chemistry) , computational chemistry , valence bond theory , mathematics , atomic physics , physics , quantum mechanics , electron , eigenvalues and eigenvectors , organic chemistry
The Cholesky decomposition (CD) technique, used to approximate the two‐electron repulsion integrals (ERIs), is applied to the valence bond self‐consistent field (VBSCF) method. Test calculations on ethylene, C 2 n H 2 n +2 , and C 2 n H 4 n −2 molecules ( n = 1–7) show that the performance of the VBSCF method is much improved using the CD technique, and thus, the integral transformation from basis functions to VB orbitals is no longer the bottleneck in VBSCF calculations. The errors of the CD‐based ERIs and of the total energy are controlled by the CD threshold, for which a value of 10 −6 ensures to control the total energy error within 10 −6 Hartree. © 2016 Wiley Periodicals, Inc.