A cautionary tale: Problems in the valence-CASSCF description of the ground state (X1Σ+) of BF
Author:
Affiliation:
1. Department of Chemistry, University of Washington, Seattle, Washington 98195, USA
Funder
U.S. Department of Energy
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/am-pdf/10.1063/5.0024134
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1. Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
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5. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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