A many-body perturbation theory and coupled cluster study of the water dimer
β Scribed by Robert J. Harrison; Rodney J. Bartlett
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 385 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
The reaction energy ofthe hydrogen elimination from H,CO is calculated using complete fourth-order many-body permrbation theory (MBPT) and the coupled cluster (CC) methad including up to triple excitation operators. For a number of basis sets the CC reaction energy IS closer to the experimental valu
We rely on a finite-field approach to calculate the static dipole ((u) and quadrupole ( C) polarizability and the first (/3) and second ( y) dipole hyperpolarizability of methane. Our best, CCSD( T) values for LY, /II and the mean value of y and C, obtained at&=2.052 aowitha (lls7p4d2f/6s2pld)[6s4p4