ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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 D2h and its subgroups, the problem is not nearly as tractable in higher-symmetry point groups. This article describes the successful modification of existing D2h 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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540110512
