Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters

Autor:	H. P. Baron, Hans Horn, Marco Häser, P. Weis, Reinhart Ahlrichs
Rok vydání:	1992
Předmět:	Fullerene Basis (linear algebra) Chemistry Computation Ab initio Computational physics Dipole Atomic orbital Computational chemistry Polarizability Physics::Atomic and Molecular Clusters Molecule Physics::Atomic Physics Chiropractics Physics::Chemical Physics Physical and Theoretical Chemistry
Zdroj:	Theoretica Chimica Acta. 83:455-470
ISSN:	1432-2234 0040-5744
DOI:	10.1007/bf01113068
Popis:	The ab initio SCF computation of second-order properties of large molecules (with 50 atoms or more) on workstation computers is demonstrated for static dipole polarizabilities and nuclear magneting shieldings. The magnetic shieldings are calculated on the basis of gauge including atomic orbitals (GIAO). Algorithmic advances (semi-direct algorithms with efficient integral pre-screening, and use of a quadratically convergent functional for the polarizabilities) are presented together with an illustrative application to the fullerenes C60 and C70.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::482c86a5f2940f9de2da1645ec346d9d https://doi.org/10.1007/bf01113068 Zobrazit plný text záznamu Full text from SpringerLink