ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
0/0

Locating Conical Intersections Using the Quasidegenerate Partially and Strongly Contracted NEVPT2 Methods

preprint
revised on 08.02.2020 and posted on 10.02.2020 by Yoshio Nishimoto
Conical intersections (CIs) play an important role in photochemistry because they sometimes govern the non-radiative decay process. However, accurate characterizations of CIs are not always straightforward. In this study, analytic gradients and interstate coupling vectors for the quasidegenerate partially and strongly contracted n-electron valence state second-order perturbation theory (QD-PC-NEVPT2 and QD-SC-NEVPT2) were developed and applied to locating CIs of benzene. The pilot application demonstrates that the results of both the methods are similar to the extended multistate complete active space second-order perturbation theory (XMS-CASPT2), while the lack of dynamic electron correlation resulted in a deviation of 0.7 eV.

Funding

JSPS KAKENHI Grant Number 17K14436 and 19H02682

History

Email Address of Submitting Author

nishimoto.yoshio@fukui.kyoto-u.ac.jp

Institution

Fukui Institute for Fundamental Chemistry, Kyoto University

Country

Japan

ORCID For Submitting Author

0000-0001-5581-4712

Declaration of Conflict of Interest

no conflict of interest

Version Notes

version 2.

Exports

Logo branding

Keyword(s)

Exports