Variational freedom in self-consistent field calculations with basis sets
作者:
D.B. Cook,
P.W. Fowler,
B.T. Pickup,
期刊:
Molecular Physics
(Taylor Available online 1993)
卷期:
Volume 80,
issue 1
页码: 213-218
ISSN:0026-8976
年代: 1993
DOI:10.1080/00268979300102201
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
In a closed-shell self-consistent field calculation on a molecule without symmetry the number of degrees of variational freedom is equal to the product of the dimensions of occupied and virtual spaces. It is shown that this relation also applies within each irreducible representation in the case where the molecule has symmetry, and that it can be generalized to open-shell and many-shell cases. Illustrative examples for large, highly symmetric molecules show that extensive variational freedom can persist even in minimal basis sets.
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