Exploring approximate geometries of minimum energy conical intersections by TDDFT calculations

Yu Harabuchi, Miho Hatanaka, Satoshi Maeda

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

An approach is proposed to obtain approximate geometries for minimum energy conical intersections between the ground and first excited singlet electronic states (S0/S1-MECIs) using the time-dependent density functional theory (TDDFT). This approach uses the energy shift method to avoid discontinuities on TDDFT potential energy surfaces around conical intersections. It is shown numerically that the approximate S0/S1-MECIs of benzene and naphthalene obtained by this approach qualitatively reproduce the geometries and energies of the S0/S1-MECIs obtained by multireference theories. Moreover, the performance of the present approach when combined with an automated MECI searching method is examined through applications to benzene and naphthalene.

Original languageEnglish
Article number100007
JournalChemical Physics Letters: X
Volume2
DOIs
Publication statusPublished - 2019 Apr
Externally publishedYes

Keywords

  • Conical intersection
  • Energy shift method
  • Global reaction route mapping
  • Gradient projection
  • Single component – artificial force induced reaction
  • Time dependent density functional theory

ASJC Scopus subject areas

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

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