✦ LIBER ✦

Convergence of the coupled-cluster singles, doubles and triples method

✍ Scribed by G.W. Trucks; J. Noga; R.J. Bartlett

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 57 KB
Volume: 148
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80314-2

No coin nor oath required. For personal study only.

✦ Synopsis

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

📜 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

An efficient closed-shell singles and do

An efficient closed-shell singles and doubles coupled-cluster method

✍ Timothy J. Lee; Julia E. Rice 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 847 KB

A reformulated set of equations for the closed-shell singles and doubles couple&luster (CCSD ) method is presented. A computational cost of f&t: +7n$zi + ln# for the n6 steps is obtained, where n, is the number of virtual molecular orbitals included in the CCSD procedure, n, is the number of doubly

Convergence of a matrix-oriented coupled

Convergence of a matrix-oriented coupled cluster (doubles) method

✍ Clifford E. Dykstra; Joseph D. Augspurger 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 255 KB

The convergence of an iterative matrix-oriented coupled cluster approach is investigated and compared with a more recent implementation. Where the reference wavefunction dominates, the special features of the matrix-oriented implementation result in rapid convergence.

The second-order approximate coupled clu

The second-order approximate coupled cluster singles and doubles model CC2

✍ Ove Christiansen; Henrik Koch; Poul Jørgensen 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 747 KB

A direct atomic orbital driven implement

A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model

✍ Henrik Koch; Ove Christiansen; Rika Kobayashi; Poul Jørgensen; Trygve Helgaker 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 439 KB

Calculation of X-ray scattering intensit

Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model

✍ Noboru Watanabe; Yohei Kamata; Kota Yamauchi; Yasuo Udagawa 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 124 KB 👁 1 views

## Abstract Total X‐ray scattering intensity σ~ee~(__q__) is very sensitive to electron correlation effects. In this study σ~ee~(__q__) of N~2~, CO, and N~2~O have been computed by the coupled cluster singles and doubles (CCSD) method and compared with configuration interaction singles and doubles