A new algorithm for inactive orbital optimization in valence bond theory

作     者：CHEN ZhenHua ZHANG QianEr WU Wei 

作者机构：State Key Laboratory of Physical Chemistry of Solid Surfacesand Department of ChemistryCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2009年第52卷第11期

页      面：1879-1884页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Supported by the National Natural Science Foundation of China (Grant Nos. 20533020, 20873106) the National Basic Research Program of China (Grant No. 204CB719902) 

主　　题：valence bond theory non-orthogonal orbitals gradient 

摘      要：This paper presents an efficient algorithm for energy gradients in valence bond self-consistent field(VBSCF) method with non-orthogonal *** frozen core approximation method is extended to the case of non-orthogonal *** 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 *** is shown that our new algorithm has a low scaling of(Na+1)m4,where Na and m are the numbers of the active orbitals and basis functions,respectively,and is more efficient than the existing VBSCF algorithms.