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

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作者：

M H?Ser，R Ahlrichs，HP Baron，P Weis，H Horn

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摘要：

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 C 60 and C 70 .

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关键词：

Bibliography, Theoretical or Mathematical/ ab initio calculations atomic clusters carbon fullerenes molecular polarisability nuclear screening SCF calculations/ second-order SCF properties large molecules workstation computers ab initio SCF computation static dipole polarizabilities nuclear magnetic shieldings gauge including atomic orbitals semi-direct algorithms integral pre-screening quadratically convergent functional fullerenes C 60 C 70 large C clusters/ A3115 General mathematical and computational developments for atoms and molecules A3120 Specific calculations and results for atoms and molecules A3520M Molecular electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility A3640 Atomic and molecular clusters/ C/el C60/el C /el C70/el C /el