Scaling of ab initio force fields by MOLVIB
Top Cited Papers
- 9 January 2002
- journal article
- conference paper
- Published by Elsevier in Vibrational Spectroscopy
- Vol. 29 (1-2) , 89-95
- https://doi.org/10.1016/s0924-2031(01)00189-8
Abstract
No abstract availableKeywords
This publication has 28 references indexed in Scilit:
- Vibrational analysis of Uhle's ketone and its oxidized tautomeric derivativesVibrational Spectroscopy, 2000
- Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force FieldsThe Journal of Physical Chemistry A, 1998
- Comparison between Optimized Geometries and Vibrational Frequencies Calculated by the DFT MethodsThe Journal of Physical Chemistry, 1996
- IR and Raman Spectra, Conformational Flexibility, and Scaled Quantum Mechanical Force Fields of Sodium Dimethyl Phosphate and Dimethyl Phosphate AnionThe Journal of Physical Chemistry, 1996
- Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale FactorsThe Journal of Physical Chemistry, 1996
- IR and Raman Spectra, Tautomeric Stabilities, and Scaled Quantum Mechanical Force Fields of Protonated CytosineThe Journal of Physical Chemistry, 1996
- Raman Spectroscopic and ab initio Quantum Chemical Investigations of Molecules and Complex Ions in the Molten System CsCl-NbCl5-NbOCl3Inorganic Chemistry, 1995
- Scaled quantum mechanical (SQM) calculations and vibrational analyses of the cage-like molecules P4S3, As4Se3, P4Se3, As4S3, and PAs3S3Vibrational Spectroscopy, 1993
- Harmonic force field: An approximate relationship between the exact nonrelativistic and the Hartree–Fock limit values of the force constantsThe Journal of Chemical Physics, 1991
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988