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Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems
Wang, Qingchun, Zou, Jingxiang, Xu, Enhua, Pulay, Peter, Li, ShuhuaLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.8b00854
Date:
November, 2018
File:
PDF, 854 KB
english, 2018