The application of cholesky decomposition in valence bond calculation |
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| Authors: | Xiping Gong Zhenhua Chen Wei Wu |
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| Affiliation: | The State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian, China |
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| Abstract: | ![]()
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, C2nH2n+2, and C2nH4n?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. |
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| Keywords: | valence bond theory Cholesky decomposition valence bond self‐consistent field Two‐electron repulsion integrals |
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