Linear scaling multireference singles and doubles configuration interaction

Tsz S. Chwee, Andrew B. Szilva, Roland Lindh, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

70 Scopus citations

Abstract

A linear scaling multireference singles and doubles configuration interaction (MRSDCI) method has been developed. By using localized bases to span the occupied and virtual subspace, local truncation schemes can be applied in tandem with integral screening to reduce the various bottlenecks in a MRSDCI calculation. Among these, the evaluation of electron repulsion integrals and their subsequent transformation, together with the diagonalization of the large CI Hamiltonian matrix, correspond to the most computationally intensive steps in a MRSDCI calculation. We show that linear scaling is possible within each step. The scaling of the method with system size is explored with a system of linear alkane chains and we proceed to demonstrate this method can produce smooth potential energy surfaces via calculating the dissociation of trans-6-dodecene (C12 H24) along the central CC bond.

Original languageEnglish (US)
Article number224106
JournalJournal of Chemical Physics
Volume128
Issue number22
DOIs
StatePublished - 2008

All Science Journal Classification (ASJC) codes

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

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