Accurate calculations of ground and excited states by the MR-AQCC method. Prototype application to the proton transfer in 7-azaindol

P. Szalay, Imre Berente

Research output: Contribution to journalArticle

Abstract

The basic formalism of the MR-AQCC method is presented which is basically a size extensivity corrected MR-CI procedure. The correction is applied in form of a diagonal shift which allows easy implementation of the method into any MR-CI programs and makes the calculation on excited states also possible. Accuracy of the method is discussed. To show the applicability of the method we present the first results of our systematic study on the proton transfer in 7-azaindol. We conclude that inclusion of dynamic correlation is essential to get reliable energy differences and potential energy surfaces for this process.

Original languageEnglish
Pages (from-to)457-467
Number of pages11
JournalJournal of Computational Methods in Sciences and Engineering
Volume2
Issue number3-4
DOIs
Publication statusPublished - 2002

Fingerprint

Potential energy surfaces
Proton transfer
Excited States
Excited states
Ground state
Ground State
Prototype
Potential Energy Surface
Inclusion
Energy

Keywords

  • 7-azaindol
  • ab initio
  • electron correlation
  • excited states
  • proton transfer

ASJC Scopus subject areas

  • Computer Science Applications
  • Computational Mathematics
  • Engineering(all)

Cite this

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abstract = "The basic formalism of the MR-AQCC method is presented which is basically a size extensivity corrected MR-CI procedure. The correction is applied in form of a diagonal shift which allows easy implementation of the method into any MR-CI programs and makes the calculation on excited states also possible. Accuracy of the method is discussed. To show the applicability of the method we present the first results of our systematic study on the proton transfer in 7-azaindol. We conclude that inclusion of dynamic correlation is essential to get reliable energy differences and potential energy surfaces for this process.",
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AU - Szalay, P.

AU - Berente, Imre

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N2 - The basic formalism of the MR-AQCC method is presented which is basically a size extensivity corrected MR-CI procedure. The correction is applied in form of a diagonal shift which allows easy implementation of the method into any MR-CI programs and makes the calculation on excited states also possible. Accuracy of the method is discussed. To show the applicability of the method we present the first results of our systematic study on the proton transfer in 7-azaindol. We conclude that inclusion of dynamic correlation is essential to get reliable energy differences and potential energy surfaces for this process.

AB - The basic formalism of the MR-AQCC method is presented which is basically a size extensivity corrected MR-CI procedure. The correction is applied in form of a diagonal shift which allows easy implementation of the method into any MR-CI programs and makes the calculation on excited states also possible. Accuracy of the method is discussed. To show the applicability of the method we present the first results of our systematic study on the proton transfer in 7-azaindol. We conclude that inclusion of dynamic correlation is essential to get reliable energy differences and potential energy surfaces for this process.

KW - 7-azaindol

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KW - electron correlation

KW - excited states

KW - proton transfer

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