A new algorithm for inactive orbital optimization in valence bond theory |
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| Authors: | ZhenHua Chen QianEr Zhang Wei Wu |
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| Institution: | (1) Department of Medicinal Chemistry and Natural Products, School of Pharmacy, The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, Jerusalem, 91120, Israel |
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| Abstract: | This paper presents an efficient algorithm for energy gradients in valence bond self-consistent field (VBSCF) method with
non-orthogonal orbitals. The frozen core approximation method is extended to the case of non-orthogonal orbitals. The expressions
for the total energy and its gradients are presented by introducing auxiliary orbitals, where inactive orbitals are orthogonal,
while active orbitals are non-orthogonal themselves but orthogonal to inactive orbitals. It is shown that our new algorithm
has a low scaling of (N
a
+ 1)m
4, where N
a
and m are the numbers of the active orbitals and basis functions, respectively, and is more efficient than the existing VBSCF algorithms. |
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| Keywords: | |
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