Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene

Michal Dallos, Hans Lischka, Elizete Ventura Do Monte, Michael Hirsch, Wolfgang Quapp

Research output: Contribution to journalArticle

35 Scopus citations

Abstract

The implementation of the reduced gradient following (RGF) method into the COLUMBUS quantum-chemical program system is reported using the newly developed analytic MR-CISD/AQCC gradient feature. By this combination a very useful tool has been developed for general searches of stationary points on ground- and excited-state energy surfaces. This procedure is applied to the S0 surface of H2CO and the T1 and T2 surfaces of acetylene. For H2CO we investigated three minima (formaldehyde, s-trans, and s-cis hydroxycarbene) and five saddle points. For the T1 and T2 states of acetylene the cis- and trans-minima and the planar and nonplanar saddle points were computed.

Original languageEnglish
Pages (from-to)576-583
Number of pages8
JournalJournal of Computational Chemistry
Volume23
Issue number5
DOIs
StatePublished - Apr 15 2002

Keywords

  • Acetylene
  • Analytic gradients for excited states
  • HCO
  • Reduced gradient following
  • Saddle point search

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