Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals
- 1 December 1995
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 357 (3) , 225-235
- https://doi.org/10.1016/0166-1280(95)04333-8
Abstract
No abstract availableKeywords
This publication has 7 references indexed in Scilit:
- Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsThe Journal of Physical Chemistry, 1994
- The performance of a family of density functional methodsThe Journal of Chemical Physics, 1993
- Density-functional thermochemistry. III. The role of exact exchangeThe Journal of Chemical Physics, 1993
- Approximate density functional theory as a practical tool in molecular energetics and dynamicsChemical Reviews, 1991
- Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methaneThe Journal of Physical Chemistry, 1990
- On the necessity of f basis functions for bending frequenciesThe Journal of Chemical Physics, 1988
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986