Author:
Whitehead M. A.,Zeiss G. D.
Abstract
A constrained variational theory is applied to the abinitio maximum overlap (MOM) method. The results for N2, HF, CO, and LiH, in which MOM wavefunctions satisfy constraints based on RHF, experimental or theoretical values, are discussed. The numerical results show that constraining the MOM wavefunctions with one or more constraints corrects the worst deficiencies in accuracy in the wavefunctions.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
4 articles.
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