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Published February 9, 2016 | public
Journal Article Open

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 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.

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.

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August 20, 2023
August 20, 2023