TY - JOUR
T1 - Exploring approximate geometries of minimum energy conical intersections by TDDFT calculations
AU - Harabuchi, Yu
AU - Hatanaka, Miho
AU - Maeda, Satoshi
N1 - Funding Information:
YH and MH was supported by JST, PRESTO with grant number JPMJPR16N8 and JPMJPR15NE , respectively. SM was supported by JST, CREST with grant number JPMJCR14L5 . A part of the results was computed at the computer center of Kyoto University. We thank Leo Holroyd, PhD, from Edanz Group (www.edanzediting.com/ac) for editing a draft of this manuscript.
Publisher Copyright:
© 2019 The Author(s)
PY - 2019/4
Y1 - 2019/4
N2 - 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.
AB - 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.
KW - Conical intersection
KW - Energy shift method
KW - Global reaction route mapping
KW - Gradient projection
KW - Single component – artificial force induced reaction
KW - Time dependent density functional theory
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U2 - 10.1016/j.cpletx.2019.100007
DO - 10.1016/j.cpletx.2019.100007
M3 - Article
AN - SCOPUS:85060736206
SN - 2590-1419
VL - 2
JO - Chemical Physics Letters: X
JF - Chemical Physics Letters: X
M1 - 100007
ER -