DOI: 10.1063/1.2711199. Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations

Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations

10.1063/1.2711199

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A method that combines quantum mechanics (QM), typically a solute, the effective fragment potential (EFP) discrete solvent model, and the polarizable continuum model is described. The EFP induced dipoles and polarizable continuum model (PCM) induced surface charges are determined in a self-consistent fashion. The gradients of these two energies with respect to molecular coordinate changes are derived and implemented. In general, the gradients can be formulated as simple electrostatic forces and torques among the QM nuclei, electrons, EFP static multipoles, induced dipoles, and PCM induced charges. Molecular geometry optimizations can be performed efficiently with these gradients. The formulas derived for EFP∕PCM can be generally applied to other combined molecular mechanics and continuum methods that employ induced dipoles and charges.

Bibliography

Li, H., & Gordon, M. S. (2007). Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations. The Journal of Chemical Physics, 126(12).

Authors 2

Hui Li (first)
Mark S. Gordon (additional)

References 35 Referenced 29

{'volume-title': 'Theory and Applications of Computational Chemistry', 'year': '2005', 'author': 'Dykstra', 'key': '2023080208375818000_c1'} / Theory and Applications of Computational Chemistry by Dykstra (2005)
10.1021/ar950140r / Acc. Chem. Res. (1996)
10.1016/0021-9991(77)90028-6 / J. Comput. Phys. (1977)
10.1080/00268977800100621 / Mol. Phys. (1978)
10.1063/1.436773 / J. Chem. Phys. (1978)
10.1038/282459a0 / Nature (London) (1979)
10.1021/j100475a014 / J. Phys. Chem. (1979)
10.1039/B306954K / Phys. Chem. Chem. Phys. (2003)
10.1021/cr960149m / Chem. Rev. (Washington, D.C.) (1999)
10.1080/014423598230045 / Int. Rev. Phys. Chem. (1998)
10.1021/cr9904009 / Chem. Rev. (Washington, D.C.) (2005)
10.1021/jp002747h / J. Phys. Chem. A (2001)
10.1063/1.1559912 / J. Chem. Phys. (2003)
10.1080/00268970512331317246 / Mol. Phys. (2005)
10.1007/s00214-006-0080-x / Theor. Chem. Acc. (2006)
10.1063/1.2196884 / J. Chem. Phys. (2006)
{'key': '2023080208375818000_c7f'}
10.1063/1.472045 / J. Chem. Phys. (1996)
10.1016/0301-0104(81)85090-2 / Chem. Phys. (1981)
10.1063/1.474659 / J. Chem. Phys. (1997)
10.1021/jp9716997 / J. Phys. Chem. A (1998)
10.1063/1.1433503 / J. Chem. Phys. (2002)
10.1007/s00214-002-0427-x / Theor. Chem. Acc. (2003)
{'volume': '125', 'journal-title': 'J. Chem. Phys.', 'year': '2006', 'key': '2023080208375818000_c13'} / J. Chem. Phys. (2006)
{'edition': '2nd ed.', 'volume-title': 'Matrix Iterative Analysis', 'year': '2000', 'key': '2023080208375818000_c14'} / Matrix Iterative Analysis (2000)
{'edition': '2nd ed.', 'volume-title': 'Molecular Modelling: Principles and Applications', 'year': '2001', 'key': '2023080208375818000_c15'} / Molecular Modelling: Principles and Applications (2001)
10.1002/jcc.10189 / J. Comput. Chem. (2003)
10.1002/jcc.20072 / J. Comput. Chem. (2004)
10.1002/jcc.540151009 / J. Comput. Chem. (1994)
10.1002/jcc.540120905 / J. Comput. Chem. (1991)
10.1016/0263-7855(90)80059-O / J. Mol. Graphics (1990)
10.1002/jcc.540110907 / J. Comput. Chem. (1990)
10.1063/1.476559 / J. Chem. Phys. (1998)
10.1063/1.476558 / J. Chem. Phys. (1998)
10.1002/jcc.540141112 / J. Comput. Chem. (1993)

Dates

Type	When
Created	18 years, 5 months ago (March 30, 2007, 6:28 p.m.)
Deposited	2 years, 1 month ago (Aug. 2, 2023, 4:38 a.m.)
Indexed	1 hour, 20 minutes ago (Sept. 3, 2025, 1:41 a.m.)
Issued	18 years, 5 months ago (March 28, 2007)
Published	18 years, 5 months ago (March 28, 2007)
Published Online	18 years, 5 months ago (March 30, 2007)
Published Print	18 years, 5 months ago (March 28, 2007)

Funders 0

None

BibTeX

@article{Li_2007, title={Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations}, volume={126}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2711199}, DOI={10.1063/1.2711199}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Li, Hui and Gordon, Mark S.}, year={2007}, month=mar }

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