Analytic energy gradients for general coupled-cluster methods and fourth-order many-body perturbation theory
β Scribed by Fitzgerald, George
- Book ID
- 125859789
- Publisher
- American Institute of Physics
- Year
- 1986
- Tongue
- English
- Weight
- 789 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.451823
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π SIMILAR VOLUMES
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
Equations are derived for the derivatives of the contribution of triple excitations to the energy for the fourth-order many-body perturbation theory (MBPT (4) ), quadratic configuration interaction with singles, doubles, and noniterative triples (QCISD(T ) ), and coupled-cluster with singles, double