Keywords
Affiliated Institutions
Related Publications
On the performance of correlation consistent basis sets for the calculation of total atomization energies, geometries, and harmonic frequencies
The total atomization energies (∑De values), geometries, and harmonic frequencies for a number of experimentally well-described molecules have been calculated at the CCSD(T) (co...
A systematic theoretical study of the harmonic vibrational frequencies for polyatomic molecules: The single, double, and perturbative triple excitation coupled-cluster [CCSD(T)] method
Analytic gradient methods have been used to predict the harmonic vibrational frequencies and the infrared (IR) intensities of HCN, HNC, CO2, CH4, NH4+, C2H2, H2O, H2CO, and NH3 ...
A systematic comparison of molecular properties obtained using Hartree–Fock, a hybrid Hartree–Fock density-functional-theory, and coupled-cluster methods
We present results of a systematic study of the theoretical determination of equilibrium geometries, harmonic frequencies, total atomization energies, and dipole moments using H...
The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities
Analytic gradient methods have been used to predict the equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared (IR) intensities of HCN, HNC, CO2,...
The effect of 1<b>s</b> correlation on <i>D</i> <i>e</i>, <i>r</i> <i>e</i>, and ω<i>e</i> of first-row diatomics
A series of De, re, and ωe ab initio spectroscopic data for N2, O2, F2, CO, NO, and HF is presented, as determined via the coupled-cluster singles and doubles approach including...
Publication Info
- Year
- 1995
- Type
- article
- Volume
- 242
- Issue
- 3
- Pages
- 343-350
- Citations
- 145
- Access
- Closed
External Links
Social Impact
Social media, news, blog, policy document mentions
Citation Metrics
Cite This
Identifiers
- DOI
- 10.1016/0009-2614(95)00747-r