✦ LIBER ✦

Approximate multiconfiguration variational calculations using partially localized orbitals

✍ Scribed by G P Das

Book ID: 112960090
Publisher: Indian Academy of Sciences,Royal Society of Chemistry
Year: 1986
Tongue: English
Weight: 364 KB
Volume: 96
Category: Article
ISSN: 0253-4134
DOI: 10.1007/bf02974154

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

FCPAC: Fast calculation of partial atomi

FCPAC: Fast calculation of partial atomic charges using strictly localized molecular orbitals

✍ Marc Swinnen; Annick Thomas; Robert Brasseur 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 100 KB

Energy derivatives in variational calcul

Energy derivatives in variational calculations using Slater-type and Gauss-type orbitals

✍ Kolakowska, A.; Talman, J. D. 📂 Article 📅 1996 🏛 The American Physical Society 🌐 English ⚖ 177 KB

Local polarizability calculations with l

Local polarizability calculations with localized orbitals in the uncoupled Hartree-Fock approximation

✍ Åstrand, Per-Olof; Karlström, Gunnar 📂 Article 📅 1992 🏛 Taylor and Francis Group 🌐 English ⚖ 560 KB

The use of local orbitals in multirefere

The use of local orbitals in multireference calculations

✍ ANGELI, CELESTINO; CALZADO, CARMEN J.; CIMIRAGLIA, RENZO; EVANGELISTI, STEFANO; 📂 Article 📅 2003 🏛 Taylor and Francis Group 🌐 English ⚖ 950 KB

Calculation of internal orbitals in mult

Calculation of internal orbitals in multi-atom molecules using the LCAO molecular orbital approximation

✍ N. M. Klimenko; M. E. Dyatkina 📂 Article 📅 1969 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 429 KB

QM/QM docking method based on the variat

QM/QM docking method based on the variational finite localized molecular orbital approximation

✍ Victor M. Anisimov; Vladislav L. Bugaenko 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 236 KB

## Abstract We present a derivation of the semiempirical variational finite localized molecular orbital (VFL) approximation, which was introduced by Anikin et al. (J Chem Phys 2004, 121, 1266). On the basis of VFL approximation, we developed the novel semiempirical (quantum mechanical) QM/QM method