roadmap.md

Roadmap of ToddGPT

TeraChem

• Set up terachem input file
• Run terachem input file
• Get data from terachem output using qcio
• May have to make own parsers since qcio may not support all of terachem output styles

Optimization

• Optimize from Frank-Condon point
• Find MECI
• Perform NEB from FC minima to MECI Geom to get barrier height
• Calculate lifetime using boltzmann/RRKM?

Suggest Methods for Excited State Dynamics

• Analyze literature references to find methods used for similar systems
• Run multiple optimizations on FC minima and MECI geom
• Run NEB on new FC minima and MECI geom using various methods
• Compare results and suggest methods

FMS24

• Once FMS24 is up and running, create necessary input files for FMS24