/VE-TFCC

Code base for TF-VECC method

Temporary public repo for sharing code (if needed). Most likely will be used for continuing support of VE-TFCC on an ongoing basis. For questions or information about the code please reach out to me at neil.raymond@uwaterloo.ca.

VE-TFCC

Software for running the vibrational electronic-thermofield coupled cluster (VE-TFCC) approach as outlined in https://doi.org/10.1021/acs.jctc.4c00338. The TF-VECC method is aimed at extending the vibrational electronic coupled-cluster (VECC) approach (https://doi.org/10.1063/5.0190034) to calculate thermal properties of non-adiabatic vibronic models. The repo may also contain assorted scripts for generating spectra1 and managing vibronic models2. The original equations-of-motion (EOM) were generated using the package termfactory although they may have been modified due to the introduciton of thermofield (TF) theory.

Footnotes

  1. using autospec from MCTDH ↩

  2. using the vIO module, with a fairly recent version available here. (Most of the module originated from these scripts). ↩