Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD,CISDT, andCISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia
- 12 March 1987
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 32 (S21) , 495-501
- https://doi.org/10.1002/qua.560320748
Abstract
No abstract availableKeywords
This publication has 6 references indexed in Scilit:
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- Coupled-Cluster Methods for Molecular CalculationsPublished by Springer Nature ,1984
- Coupled Cluster Approaches to Many-Electron Correlation ProblemPublished by Springer Nature ,1983
- Direct Use of the Gradient for Investigating Molecular Energy SurfacesPublished by Springer Nature ,1977
- Configuration Interaction Description of Electron CorrelationPublished by Springer Nature ,1974
- VIBRATION–ROTATION BANDS OF AMMONIA: II. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIACanadian Journal of Physics, 1957