M. O. calculations applicable to condensed phases: The combination of self-consistent reaction field theory with semi-empirical quantum-chemical methods
Mati M. Karelson ∗ , Thomas Tamm , Alan R. Katritzky ∗ , Stephen J. Cato , Michael C. Zerner ∗
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引用次数: 40
Abstract
A set of FORTRAN subroutines for the self-consistent reaction field solvation modelling in the framework of semiempirical quantum-chemical methods is described and included on disk. These subroutines can be added to the VMS or UNIX versions of the MOPAC and AMPAC program packages. Sample calculations for 4- and 5-nitroimidazole, and comparisons with experiment, illustrate the utility of the present approach for the rationalization of condensed media phenomena.
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