A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions
نویسندگان
چکیده
منابع مشابه
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions.
A methodology is developed for the quantitative identification of the quasi-atomic orbitals that are embedded in a strongly correlated molecular wave function. The wave function is presumed to be generated from configurations in an internal orbital space whose dimension is equal to (or slightly larger) than that of the molecular minimal basis set. The quasi-atomic orbitals are found to have lar...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2015
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.5b03399