Atomic charges derived from semiempirical methods Export

@article{besler:90, abstract = {It is demonstrated that semiempirical methods give electrostatic potential (ESP) derived atomic point charges that are in reasonable agreement with ab initio ESP charges. Furthermore, we find that MNDO ESP charges are superior to AM1 ESP charges in correlating with ESP charges derived from the 6-31G* basis set. Thus, it is possible to obtain 6-31G* quality point charges by simply scaling MNDO ESP charges. The charges are scaled in a linear (y = Mx) manner to conserve charge. In this way researchers desiring to carry out force field simulations or minimizations can obtain charges by using MNDO, which requires much less computer time than the corresponding 6-31G* calculation.}, address = {Department of Chemistry, University of California, Berkeley, California 94720; Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143}, author = {Besler, Brent H. and Merz, Kenneth M. and Kollman, Peter A.}, citeulike-article-id = {3865939}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.540110404}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/109584309/ABSTRACT}, doi = {10.1002/jcc.540110404}, journal = {Journal of Computational Chemistry}, keywords = {charges, quantum-mechanics, semi-empirical}, number = {4}, pages = {431--439}, posted-at = {2009-01-08 23:36:06}, priority = {0}, title = {Atomic charges derived from semiempirical methods}, url = {http://dx.doi.org/10.1002/jcc.540110404}, volume = {11}, year = {1990} }

TY - JOUR ID - besler:90 L3 - citeulike-article-id:3865939 N2 - It is demonstrated that semiempirical methods give electrostatic potential (ESP) derived atomic point charges that are in reasonable agreement with ab initio ESP charges. Furthermore, we find that MNDO ESP charges are superior to AM1 ESP charges in correlating with ESP charges derived from the 6-31G* basis set. Thus, it is possible to obtain 6-31G* quality point charges by simply scaling MNDO ESP charges. The charges are scaled in a linear (y = Mx) manner to conserve charge. In this way researchers desiring to carry out force field simulations or minimizations can obtain charges by using MNDO, which requires much less computer time than the corresponding 6-31G* calculation. IS - 4 JF - Journal of Computational Chemistry AD - Department of Chemistry, University of California, Berkeley, California 94720; Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143 EP - 439 TI - Atomic charges derived from semiempirical methods VL - 11 SP - 431 KW - charges KW - quantum-mechanics KW - semi-empirical AU - Besler, Brent AU - Merz, Kenneth AU - Kollman, Peter PY - 1990/// UR - http://dx.doi.org/10.1002/jcc.540110404 ER -