Valence excited states in large molecules via local multireference singles and doubles configuration interaction

Tsz S. Chwee, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

We demonstrate that valence excited states in large molecules can be treated using local multireference singles and doubles configuration interaction (LMRSDCI). The interior eigenvalues corresponding to the excited states of interest are transformed and shifted to the extrema of the spectrum by way of oblique projections and a matrix shift within a modified Davidson diagonalization scheme. In this way, the approximate wave function associated with the excited state of interest can be isolated independently of the lower lying roots, and residual minimization is used for final convergence to the target eigenstate. We find that vertical excitation energies calculated using LMRSDCI are mostly within 0.2 eV of nonlocal MRSDCI values.

Original languageEnglish (US)
Pages (from-to)103-111
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume7
Issue number1
DOIs
StatePublished - Jan 11 2011

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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