Abstract
We introduce an ‘on-the-fly’ diabatization in the context of ab initio multiple spawning simulations. Adiabatic potential energy surfaces are computed and diabatized by using the block-diagonalization method simultaneously with nuclear wavepacket dynamics. Because the diabatization is carried out without knowledge of the nonadiabatic coupling matrix elements, we are able to use the electronic structure methods where those matrix elements are difficult to calculate, such as equation-of-motion coupled-cluster singles and doubles theory. The electronic absorption spectra of the lowest Rydberg state of ethylene is studied by applying our new approach, and we elucidate the origin of the doublet feature in the spectrum.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.