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Dipole‐optimized gaussian orbitals for rapid computation of electrostatic molecular potential contour maps
Author(s) -
Shillady Donald D.,
BaldwinBoisclair Sheryl
Publication year - 2009
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.560160708
Subject(s) - dipole , multipole expansion , basis set , gaussian , scaling , chemistry , moment (physics) , bond dipole moment , computation , yield (engineering) , molecular orbital , molecular physics , atomic physics , computational chemistry , atomic orbital , physics , transition dipole moment , molecule , quantum mechanics , density functional theory , mathematics , algorithm , electron , geometry , thermodynamics
A lobe mimic basis set at a (3 GIS/1G2S/1G2P ) level has been scaled to produce good scf dipole moments to allow rapid generation of molecular potential maps. Simple scaling factors for C, N, O, and H yield improved dipole moments, which form the dominant term in the multipole expansion of neutral molecules. Potential maps are compared for formaldehyde where an insensitivity of the potential to scaling and dipole moment is noted.