Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes
1996 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 253, no 1-2, 1-7 p.Article in journal (Refereed) Published
We describe an efficient parallel implementation of response theory for calculations of molecular properties, and demonstrate its performance by calculations on a series of polyacene molecules, from benzene to hexacene. The polarizability and the second hyperpolarizability of the molecules in this series are found to scale as N 1.4 and N 3.5, respectively, where N is the number of benzene rings in the molecule. These N-dependences are weaker than those predicted for the linear polyenes.
Place, publisher, year, edition, pages
1996. Vol. 253, no 1-2, 1-7 p.
IdentifiersURN: urn:nbn:se:kth:diva-198850OAI: oai:DiVA.org:kth-198850DiVA: diva2:1058685
QC 201612222016-12-212016-12-212016-12-22Bibliographically approved