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Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method.
- Source :
-
Journal of Chemical Physics . 6/21/2024, Vol. 160 Issue 23, p1-12. 12p. - Publication Year :
- 2024
-
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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *CHLOROPHYLL spectra
*ABSORPTION spectra
*CHLOROPHYLL
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 160
- Issue :
- 23
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 178023943
- Full Text :
- https://doi.org/10.1063/5.0214637