𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Analytic energy gradients for general coupled-cluster methods and fourth-order many-body perturbation theory

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Electric dipole hyperpolarizability and
✍ George Maroulis πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 562 KB

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

Open-shell analytical energy gradients f
✍ John D. Watts; JΓΌrgen Gauss; Rodney J. Bartlett πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 540 KB

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