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Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes

✍ Scribed by P. Norman; D. Jonsson; H. Ågren; P. Dahle; K. Ruud; T. Helgaker; H. Koch

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
508 KB
Volume
253
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 TM 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.

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