Exploiting the link between CI and the coupled cluster model. estimates for cluster energies and wavefunctions and a means for the rapid determination of CCD wavefunctions

Analytic evaluation of energy gradients

Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled-cluster CCSDT-1 wavefunction: Theory and applications

✍ Gustavo E. Scuseria; Henry F. Schaefer III 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 677 KB

The analytic energy gradient of the coupled cluster single, double and linearized triple excitation method (CCSDT-I ) is formulated and computationally implemented. Explicit expressions are given for the closed-shell restricted Hartree-Fock reference case. The analytic CCSDT-1 gradient method scales