Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

Jingzhi Pu; Jiali Gao; Donald G. Truhlar

doi:10.1021/jp049529z

journal article Jun 01, 2004

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

Jingzhi Pu

Jiali Gao

Donald G. Truhlar

The Journal of Physical Chemistry A Vol. 108 No. 25 pp. 5454-5463 · American Chemical Society (ACS)

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Details

Published: Jun 01, 2004
Vol/Issue: 108(25)
Pages: 5454-5463

Authors

J

Jingzhi Pu

Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431

J

Jiali Gao

Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431

D

Donald G. Truhlar

Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431

Cite This Article

Jingzhi Pu, Jiali Gao, Donald G. Truhlar (2004). Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method. The Journal of Physical Chemistry A, 108(25), 5454-5463. https://doi.org/10.1021/jp049529z

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

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