Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications
- 1 July 1998
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 109 (1) , 260-266
- https://doi.org/10.1063/1.476559
Abstract
No abstract availableKeywords
This publication has 16 references indexed in Scilit:
- Analytical derivatives for geometry optimization in solvation continuum models. I. TheoryThe Journal of Chemical Physics, 1998
- Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent ModelThe Journal of Physical Chemistry A, 1998
- Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical ApplicationsThe Journal of Physical Chemistry B, 1997
- A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectricsThe Journal of Chemical Physics, 1997
- Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix‐inversion procedures and the renormalization of the apparent chargesJournal of Computational Chemistry, 1995
- A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavityChemical Physics Letters, 1995
- Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the SolventChemical Reviews, 1994
- Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinatesThe Journal of Chemical Physics, 1994
- COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradientJournal of the Chemical Society, Perkin Transactions 2, 1993
- Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effectsChemical Physics, 1981