Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method-Reference-Cited by-同舟云学术

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method

Published:2024-06-20 Issue:23 Volume:160 Page:
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:

Author:

Neville Simon P.¹^ORCID,Schuurman Michael S.¹²^ORCID

Affiliation:

1. National Research Council Canada 1 , 100 Sussex Drive, Ottawa, Ontario K1A 0R6, Canada

2. Department of Chemistry and Biomolecular Sciences, University of Ottawa 2 , 10 Marie Curie, Ottawa, Ontario K1N 6N5, Canada

Abstract

We describe a procedure for the calculation of quasi-diabatic states within the recently introduced DFT/MRCI(2) framework [S. P. Neville and M. S. Schuurman, J. Chem. Phys. 157, 164103 (2022)]. Based on an effective Hamiltonian formalism, the proposed procedure, which we term QD-DFT/MRCI(2), has the advantageous characteristics of being simultaneously highly efficient and effectively black box in nature while directly yielding both quasi-diabatic potentials and wave functions of high quality. The accuracy and efficiency of the QD-DFT/MRCI(2) formalism are demonstrated via the simulation of the vibronic absorption spectra of furan and chlorophyll a.

Publisher

AIP Publishing

Link

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0214637/20004718/234109_1_5.0214637.pdf

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