example calculation for spectra and state populations using MCTDH package
The common step for both spectra and state populations is to run propagation calculation that generate time-auto-correlation function (auto file), time-dependent wavefunction fil(psi file) and potential energy surface(pes file).
To conduct propagation calculation. Three files are required:
- Operator file (.op) specify the parameters for the vibronic model
- Input file (.inp) specify the type of the calculation and basis set settings.
- Bash file (.sh) the file that could be submitted to the cluster
To submit jobs to the cluster run command sbatch submit_mctdh.sh [output_dir]
spectra can be generated using autospec84. It takes auto file as input files. The command to generate spectra is autospec84 -f [auto file name]
adiabatic / diabatic state population can be generated using adpop84. It takes psi and pes as input files
The command to generate state population is
adpop84 -f [psi file name] -w -q (or -mc)
Thanks for Neil Raymond for providing me template mctdh input and operator files