A second order MCSCF method for large CI expansions
作者： Byron H. Lengsfield , Bowen Liu
DOI: 10.1063/1.441840
关键词:
摘要: A second order MCSCF method is presented in a form which suitable for large CI expansions. This methodology allows one to employ theory problems the expansion an of magnitude larger than could be addressed previously. Sample calculations are reported on X 1Σ+ and 2 1Σ+ states HF wave function was composed 1436 CSFs. (AIP)
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