✦ LIBER ✦

Symmetry adaptation in molecular ab-initio calculations—an alternative approach

✍ Scribed by Michael Ramek; Harald P. Fritzer

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 524 KB
Volume: 5
Category: Article
ISSN: 0097-8485
DOI: 10.1016/0097-8485(81)80012-5

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular symmetry in Ab initio calculat

Molecular symmetry in Ab initio calculations

✍ P.V Madhavan; J.L Written 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 565 KB

An alternative way to analyze the electr

An alternative way to analyze the electron distribution in ab initio calculations

✍ Suehiro Iwata 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 494 KB

An alternative method is proposed to analyze the electron drstniutton in molecules. Explicit formulae are given to calculate the number of electrons N(S) in a sphere wth radms S and the spherically averaged electron density PO(S) around any center for gaussan-type functions. Also the formulae for th

Molecular structure and conformation of

Molecular structure and conformation of 2-acetyl-5-methyl-1,2,3-diazaphosphole: the use of ab initio calculations in an electron diffraction study

✍ Leonid S. Khaikin; Lev V. Vilkov; James E. Boggs 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 778 KB

Correlation Spectroscopy of Surfaces, Th

Correlation Spectroscopy of Surfaces, Thin Films, and Nanostructures || Abâinitio Calculations of Charge Exchange in Ionâsurface Collisions: An Embeddeâcluster Approach

✍ Berakdar, Jamal; Kirschner, JÃ¼rgen 📂 Article 📅 2005 🏛 Wiley-VCH Verlag GmbH & Co. KGaA ⚖ 327 KB 👁 1 views

Study of localized molecular orbitals us

Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. IV. The symmetry-adaptation of many-center integrals and hamiltonian matrix elements in MCSCF calculations

✍ Taijin Zhou; Aimin Liu 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 682 KB

Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un