Final adjustments to the repo are being made before it is ported over from gitlab. With 3+ years of commits there are some remaining technical challenges. For questions, information or a look at the current code please reach out to me at neil.raymond@uwaterloo.ca.
Software for running the vibrational electronic coupled-cluster (VECC) approach as outlined in 10.1063/5.0190034. The VECC method is aimed at simulating photo-electron/UV-VIS absorption spectra, as well as time-dependent properties for non-adiabatic vibronic models. The repo also contain assorted scripts for generating spectra1 and managing vibronic models2. The equations-of-motion (EOM) are generated using the package termfactory
Additional branches will be added for calculating thermodynamic properties using the vibrational electronic-thermofield Ccoupled cluster (VE-TFCC) approach as outlined in the 10.1021/acs.jctc.4c00338
Ongoing optimizatiton for larger models is ongoing, with recent work producing 2-3x improvments for larger models (A > 8, N > 5).
Footnotes
-
using
autospecfrom MCTDH ↩ -
using the
vIOmodule, with a fairly recent version available here. (Most of the module originated from these scripts). ↩