𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies

✍ Scribed by Keld L Bak; Poul Jørgensen; Jeppe Olsen; Trygve Helgaker; Jürgen Gauss

Book ID
108313144
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
68 KB
Volume
317
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Convergence of the coupled-cluster singl
Convergence of the coupled-cluster singles, doubles and triples method
✍ Gary W. Trucks; Jozef Noga; Rodney J. Bartlett 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 541 KB

The convergence of coupled-cluster equations for several cases, CCD, CCSD, CCSDT-n and the full CCSDT is investigated. Comparisons are made between the reduced linear equation (RLE) method for accelerating convergence and simple geometric extrapolation techniques, and between energy and wavefunction

Convergence of the coupled-cluster singl
Convergence of the coupled-cluster singles, doubles and triples method
✍ G.W. Trucks; J. Noga; R.J. Bartlett 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 57 KB

With the help of G. Scuseria and H.F. Schaefer III, we have found an improper factor of 2 in non-linear HN T: contributions to T, amplitudes only for the fill CCSDT results

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