Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5143126
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Funding
- Natural Science and Engineering Research Council (NSERC) of Canada
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We present a framework for the calculation of diabatic states using the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. Due to restrictions present in the current formulation of the DFT/MRCI method (a lack of analytical derivative couplings and the inability to use non-canonical Kohn-Sham orbitals), most common diabatization strategies are not applicable. We demonstrate, however, that diabatic wavefunctions and potentials can be reliably calculated at the DFT/MRCI level of theory using a propagative variant of the block diagonalization diabatization method (P-BDD). The proposed procedure is validated via the calculation of diabatic potentials for LiH and the simulation of the vibronic spectrum of pyrazine. In both cases, the combination of the DFT/MRCI and P-BDD methods is found to correctly recover the non-adiabatic coupling effects of the problem. Published under license by AIP Publishing.
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