Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method

Seidler P., Hansen M. B., Gyorffy W., Toffoli D., Christiansen O.

JOURNAL OF CHEMICAL PHYSICS, vol.132, no.16, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 132 Issue: 16
  • Publication Date: 2010
  • Doi Number: 10.1063/1.3391180
  • Journal Name: JOURNAL OF CHEMICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Middle East Technical University Affiliated: Yes

Abstract

The Lanczos method is used to efficiently obtain the linear vibrational response function for all frequencies in an arbitrary interval. The complex part of the response function gives the absorption spectrum which can subsequently be analyzed. The method provides a way to obtain global information on the absorption spectrum without explicitly converging all vibrational eigenstates of the system. The tridiagonal Lanczos matrix used to obtain the response functions needs only be constructed once for each operator. Example calculations on cyclopropene and uracil are presented. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3391180]