✦ LIBER ✦

Very large full configuration interaction calculations

✍ Scribed by Peter J. Knowles

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 436 KB
Volume: 155
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87464-0

No coin nor oath required. For personal study only.

✦ Synopsis

The extreme sparsity of the solution of the full configuration interaction (full CI) secular equations is exploited in a new algorithm. For very large problems, the high speed memory, disk storage, and CPU requirements are reduced considerably, compared to previous techniques. This allows the possibility offull CI calculations with more than 10s Slater determinants. The power of the method is demonstrated in preliminary full CI calculations for the NH molecule, including up to 27901690 determinants,

📜 SIMILAR VOLUMES

Full configuration interaction calculati

Full configuration interaction calculations on Be2

✍ Stefano Evangelisti; Gian Luigi Bendazzoli; Laura Gagliardi 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 855 KB

A variational matrix decomposition appli

A variational matrix decomposition applied to full configuration-interaction calculations

✍ Henrik Koch; Esper Dalgaard 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 496 KB

Application of perturbation theory in la

Application of perturbation theory in large configuration interaction calculations

✍ P.J. Fortune; Bruce J. Rosenberg 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 513 KB

## Ray!aigh-Schrijdinger Perturbation theory has been applied through fifth order in the energy, to the problem of estimating the rodts of the secular equation in large configuration interaction calculations. The NO:, 03 and Hz0 molecules are used as test uses, wit% accuracy as good as O.Gl eV, wi

An efficient method for large scale conf

An efficient method for large scale configuration interaction calculations

✍ Gerald A. Segal; Ross W. Wetmore 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 823 KB

An efficierit method of hkndlioglargc scale confguation interaction calculations is developed and-applied to the : fi2O.moiewIe as a test casti: The method, which is based upon matrix partitioning, is shown to be &pable of calculating "2 'Bt s~ctrum of H20 to ti accuracy level of 0.1 eV for each sta

Large-scale configuration interaction ca

Large-scale configuration interaction calculations on the π-electron states of benzene

✍ P.J. Hay; I. Shavitt 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 365 KB

Ab initio extcnsivc configuration interaction calculations were wrried out on the n-electron stsies of benzene. Among the three = -+ T;\*(elg+ e,,) sinplet states, 'BzU(SI). 'B1,(SI), and 'El, (S ), the TY\* orbital WZF found tc 3 b2 valence-like in S, and Sz, but diffuse in S3. All three correspon

A determinant based full configuration i

A determinant based full configuration interaction program

✍ Peter J. Knowles; Nicholas C. Handy 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 686 KB

The program FCI solves the Full Configuration Interaction (Full CI) problem of quantum chemistry, in which the electronic Schriidinger equation is solved exactly within a given one particle basis set. The Slater determinant based algorithm leads to highly efficient implementation on a vector compute