✦ LIBER ✦

Effectiveness of configuration interaction calculations for large molecules

✍ Scribed by Fukashi Sasaki

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 233 KB
Volume: 12
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560120818

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Very large full configuration interactio

Very large full configuration interaction calculations

✍ Peter J. Knowles 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 436 KB

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 possib

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 configuration interaction calculat

Large configuration interaction calculations of nuclear spin-spin coupling constants: II. Some polyatomic molecules

✍ J. Kowalewski; B. Roos; P. Siegbahn; R. Vestin 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 835 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

Large configuration interaction calculat

Large configuration interaction calculations of nuclear spin—spin coupling constants. I. HD molecule

✍ J. Kowalewski; B. Roos; P. Siegbahn; R. Vestin 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 678 KB

Density functional calculations with con

Density functional calculations with configuration interaction for the excited states of molecules

✍ Stefan Grimme 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 710 KB

Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used