High-level multireference methods in the quantum-chemistry program system COLUMBUS

Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos, T. Müller, P. G. Szalay, M. Seth, G. S. Kedziora, Satoshi Yabushita, Z. Zhang

Research output: Contribution to journalArticle

329 Citations (Scopus)

Abstract

Development of several new computational approaches within the framework of multi-reference ab initio molecular electronic structure methodology and their implementation in the COLUMBUS program system are reported. These new features are: calculation of the analytical MR-CI gradient for excited states based on state-averaged MCSCF orbitals, the extension of the MR-ACPF/AQCC methods to excited states in the framework of linear-response theory, spin-orbit CI for molecules containing heavy atoms and the development of a massively-parallel code for the computation of the one- and two-particle density matrix elements. Illustrative examples are given for each of these cases.

Original languageEnglish
Pages (from-to)664-673
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume3
Issue number5
DOIs
Publication statusPublished - 2001
Externally publishedYes

Fingerprint

Quantum chemistry
quantum chemistry
Excited states
Orbits
orbits
Molecular electronics
gradients
molecular electronics
Molecular structure
excitation
Electronic structure
methodology
electronic structure
orbitals
Atoms
Molecules
atoms
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

High-level multireference methods in the quantum-chemistry program system COLUMBUS : Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density. / Lischka, H.; Shepard, R.; Pitzer, R. M.; Shavitt, I.; Dallos, M.; Müller, T.; Szalay, P. G.; Seth, M.; Kedziora, G. S.; Yabushita, Satoshi; Zhang, Z.

In: Physical Chemistry Chemical Physics, Vol. 3, No. 5, 2001, p. 664-673.

Research output: Contribution to journalArticle

Lischka, H. ; Shepard, R. ; Pitzer, R. M. ; Shavitt, I. ; Dallos, M. ; Müller, T. ; Szalay, P. G. ; Seth, M. ; Kedziora, G. S. ; Yabushita, Satoshi ; Zhang, Z. / High-level multireference methods in the quantum-chemistry program system COLUMBUS : Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density. In: Physical Chemistry Chemical Physics. 2001 ; Vol. 3, No. 5. pp. 664-673.
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