Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems

We propose an efficient general strategy for generating initial orbitals for generalized valence bond (GVB) calculations which makes routine black-box GVB calculations on large systems feasible. Two schemes are proposed, depending on whether the restricted Hartree–Fock (RHF) wave function is stable...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-01, Vol.15 (1), p.141-153
Hauptverfasser:	Wang, Qingchun, Zou, Jingxiang, Xu, Enhua, Pulay, Peter, Li, Shuhua
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Ammonia Coordination compounds Copper Mathematical analysis Orbitals Perturbation theory
Online-Zugang:	Volltext
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