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Adaptation of D 2h ab initio computer code to higher‐symmetry point groups
Author(s) -
Earl Edward
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110512
Subject(s) - ab initio , symmetry (geometry) , point (geometry) , symmetry operation , point group , ab initio quantum chemistry methods , symmetry group , code (set theory) , physics , computer science , theoretical physics , quantum mechanics , mathematics , geometry , programming language , molecule , set (abstract data type)
The imposition of symmetry in electronic structure calculations can be plagued by artifactual symmetry‐breaking in orbital or configuration amplitudes. While most ab initio computer code is well‐developed to impose symmetry constraints in D 2h and its subgroups, the problem is not nearly as tractable in higher‐symmetry point groups. This article describes the successful modification of existing D 2h ab initio computer code to handle symmetry constraints in higher‐symmetry point groups. Prospects for the development of ab initio computer code that runs fully under any point group are also discussed.