Second-Order Møller−Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach
- 26 October 1999
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 103 (45) , 9100-9108
- https://doi.org/10.1021/jp991564w
Abstract
No abstract availableKeywords
This publication has 39 references indexed in Scilit:
- Analytical derivatives for geometry optimization in solvation continuum models. I. TheoryThe Journal of Chemical Physics, 1998
- A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectricsThe Journal of Chemical Physics, 1997
- 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
- Excited-State Energetics and Proton-Transfer Barriers in MalonaldehydeThe Journal of Physical Chemistry, 1994
- Microwave spectroscopic study of malonaldehyde. 3. Vibration-rotation interaction and one-dimensional model for proton tunnelingJournal of the American Chemical Society, 1984
- Chapter 9. Derivatives of the potential energy hypersurface by analytic techniquesAnnual Reports Section "C" (Physical Chemistry), 1984
- The infrared spectrum of gaseous malonaldehyde (3-hydroxy-2-propenal)Spectrochimica Acta Part A: Molecular Spectroscopy, 1983
- Microwave spectroscopic study of malonaldehyde (3-hydroxy-2-propenal). 2. Structure, dipole moment, and tunnelingJournal of the American Chemical Society, 1981
- Quadrupole Moment of the Deuteron.Physical Review Letters, 1975