Change search
ReferencesLink to record
Permanent link

Direct link
Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
Show others and affiliations
1998 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 108, no 19, 7973-7979 p.Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
1998. Vol. 108, no 19, 7973-7979 p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198835ScopusID: 2-s2.0-0000434435OAI: diva2:1058712

QC 20161222

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

Open Access in DiVA

No full text


Search in DiVA

By author/editor
Norman, P.
In the same journal
Journal of Chemical Physics
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

ReferencesLink to record
Permanent link

Direct link