On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges
- 1 September 1990
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 11 (8) , 909-923
- https://doi.org/10.1002/jcc.540110803
Abstract
No abstract availableKeywords
This publication has 34 references indexed in Scilit:
- Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunctionJournal of Computational Chemistry, 1990
- A new tool for the rapid estimation of charge distributionJournal of Computational Chemistry, 1988
- Charge calculations in molecular mechanics IV: A general method for conjugated systemsJournal of Computational Chemistry, 1988
- A method for calculating atomic charges in large moleculesJournal of Computational Chemistry, 1988
- Development of a model that contains both multipole moments and gaussians for the calculation of molecular electrostatic potentialsInternational Journal of Quantum Chemistry, 1988
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelJournal of the American Chemical Society, 1985
- A new force field for molecular mechanical simulation of nucleic acids and proteinsJournal of the American Chemical Society, 1984
- Interactions between nucleic acid bases in hydrogen bonded and stacked configurations: The role of the molecular charge distributionInternational Journal of Quantum Chemistry, 1981
- Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acidThe Journal of Physical Chemistry, 1978
- On the molecular electrostatic potentials obtained from CNDO wave functionsTheoretical Chemistry Accounts, 1975