Correction vector method for exact dynamic NLO coefficients in restricted configuration space

S. Ramasesha*, Z. Shuai, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

Abstract

The correction vector technique for obtaining dynamic nonlinear optical (NLO) coefficients is extended to semi-empirical CI schemes. The technique is established by comparison with full sums over states (SOS) computations on a small system. Comparison of the results of a truncated SOS method and the full-space NLO coefficients from the correction vector method in a CI space of 1347 configurations shows that the SOS technique with 50 excited states for para-nitroaniline gives reliable α and β values, but the γ value is off by more than a factor of 2 for the dominant components. The correction vector technique, besides being exact in the chosen CI space, is also computationally more efficient than the truncated SOS technique.

Original languageEnglish (US)
Pages (from-to)224-229
Number of pages6
JournalChemical Physics Letters
Volume245
Issue number2-3
DOIs
StatePublished - Oct 27 1995

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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