Correct Quantum Chemistry in a Minimal Basis from Effective Hamiltonians
نویسندگان
چکیده
منابع مشابه
Correct Quantum Chemistry in a Minimal Basis from Effective Hamiltonians.
We describe how to create ab initio effective Hamiltonians that qualitatively describe correct chemistry even when used with a minimal basis. The Hamiltonians are obtained by folding correlation down from a large parent basis into a small, or minimal, target basis, using the machinery of canonical transformations. We demonstrate the quality of these effective Hamiltonians to correctly capture a...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2016
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.5b00138