Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians
✍ Scribed by Modesto Orozco; M. Bachs; F. J. Luque
- Publisher
- John Wiley and Sons
- Year
- 1995
- Tongue
- English
- Weight
- 991 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The self-consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi (MST) has been optimized for MNDO and PM3 semiempirical Hamiltonians. Different algorithms used to compute the molecular electrostatic potential (MEP) and different solute cavities have been investigated. The ability of the optimized models to reproduce experimental free energies of solvation and to mimic the solvent effect in several chemical processes has been compared with the ab initio and AM1 versions of the MST method as well as with experimental data. 0 1995 by John Wiley & Sons, Inc. introduced as a perturbation operator [ VR; eq. ( into the gas phase solute Hamiltonian (Elo).