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Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization
Author(s) -
Rasmussen Thomas D.,
Ren Pengyu,
Ponder Jay W.,
Jensen Frank
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21278
Subject(s) - multipole expansion , intramolecular force , force field (fiction) , polarization (electrochemistry) , chemistry , molecule , polar , electronic correlation , computational chemistry , molecular physics , atomic physics , physics , quantum mechanics , stereochemistry , organic chemistry
The ability of force fields to reproduce relative conformational energies for seven molecules is probed. The correlation against LMP2/cc‐pVTZ results for standard force field employing fixed partial charges deteriorates as the molecules become more polar. Inclusion of multipole moments and intramolecular polarization can improve the correlation, and both contributions are of similar importance. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007