VEmodel

Repository for vibronic models construction.

Running the program (Toby_automate folder)

python3 dist_allmodes_pm.py nh3_ccd_mp2_c3v_gh.out

nlogn: change GAMESS submission script path to /home/bjb2chen/LOCAL/subgam.diab

ComputeCanada(Graham): change path to /home/bjb2chen/LOCAL/subgam.mrsftd (or contact tzeng@yorku.ca)

Video recording on how to run the diabatization code (assuming you have GAMESS with gmcpt module already):

• [x] $D_{3h}~RhF_3$ diabatization: [https://youtu.be/KJBxNBxqhHA]

• [x] (old) $C_{2v}~H_2O$ diabatization - [https://www.youtube.com/watch?v=ILLrUSzR3YQ&ab_channel=BennyChen]

• [x] (old) $D_{3h}~NH_3$ diabatization - [https://www.youtube.com/watch?v=zeKTlq3VHho&ab_channel=BennyChen]

• [x] (old) $D_{3h}~CoF_3$ diabatization - [https://www.youtube.com/watch?v=7tNUAFYKCQE&ab_channel=BennyChen]

• [x] Project Poster Reference

Vibronic Spectra - Test Case Molecules

$H_2O^+$

$NH_3^+$

$PH_3^+$

$CH_2O^+$

Vibronic Spectra - Transition Metal Complexes

$D_{3h}$ $RhF_3$

(tf = 2000fs, tau = 2000, iexp = 1)

$D_{3h}$ $CoF_3$

$Fe(CO)_5$