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Correct Quantum Chemistry in a Minimal Basis from Effective Hamiltonians

Watson, Thomas J. and Chan, Garnet Kin-Lic (2016) Correct Quantum Chemistry in a Minimal Basis from Effective Hamiltonians. Journal of Chemical Theory and Computation, 12 (2). pp. 512-522. ISSN 1549-9618. doi:10.1021/acs.jctc.5b00138.

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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 wide range of excited states in water, nitrogen, and ethylene and to describe ground and excited state bond breaking in nitrogen and the chromium dimer, all in small or minimal basis sets.

Item Type:Article
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URLURL TypeDescription Paper
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2015 American Chemical Society. Received: February 11, 2015. Published: May 28, 2015. This work was primarily supported by the U.S. Department of Energy through grant no. DE-SC0008624 with additional support from grant no. DE-SC0010530.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0008624
Department of Energy (DOE)DE-SC0010530
Issue or Number:2
Record Number:CaltechAUTHORS:20161221-125441780
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73091
Deposited By: Donna Wrublewski
Deposited On:21 Dec 2016 21:48
Last Modified:11 Nov 2021 05:11

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