"Accurate molecular electrostatic potentials based on modified PRDDO/M wave ..."

Dennis S. Marynick (1998)

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DOI: 10.1002/(SICI)1096-987X(199810)19:13<1456::AID-JCC3>3.0.CO;2-P

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type: Journal Article

metadata version: 2020-04-01

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Dennis S. Marynick:
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of the PESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I. J. Comput. Chem. 19(13): 1456-1469 (1998)

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