Design principles for next generation of small organic molecules for Photodynamics therapy revealed by nonadiabatic molecular dynamics (LVC.template)

The LVC.template file explicitly collects all constants of the Linear Vibronic Coupling model, diabatic energies, spin--orbit couplings, intrastate linear vibronic constants, interstate vibronic constants, as well as charges and multipolar properties,and is used by SHARC to construct the LVC Hamiltonian employed in nonadiabatic dynamics simulations. More information about the code and the LVC.template can be obtained in the SHARC Manual (SHARC4.0 (2025).SHARC MANUAL.)

This repository conatins the LVC.template of the manuscript: Design principles for next generation of small
organic molecules for Photodynamics therapy revealed by nonadiabatic molecular dynamics