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Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
Vise andre og tillknytning
1998 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 108, nr 19, s. 7973-7979Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications.

sted, utgiver, år, opplag, sider
1998. Vol. 108, nr 19, s. 7973-7979
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URN: urn:nbn:se:kth:diva-198835Scopus ID: 2-s2.0-0000434435OAI: oai:DiVA.org:kth-198835DiVA, id: diva2:1058712
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QC 20161222

Tilgjengelig fra: 2016-12-21 Laget: 2016-12-21 Sist oppdatert: 2017-11-29bibliografisk kontrollert

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Norman, P.
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