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# ExactTS
A Fortran program about optimizing the geometry of transition state. 

**Author :** Wenbin FAN ([email protected])
**Supervisor :** Prof. Yongle LI

# Intro

This program can optimize the geometry on existing potential energy surface (PES), including the transition state and local minimum/maximum. Then the vibrational analysis will be output in GaussView format. 

**Input files :** your PES in Fortran, initial guess in .xyz format at `TS.xyz`.
Output files : `freq_out.txt` for logging the frequencies during optimization, `freq_visual.log` for viewing the vibrational analysis

# Usage

1. Interface your PES at `interface.f90`,
2. show a initial guess of geometry in .xyz format at `TS.xyz`,
3. modify the Makefile,
4. `make` once,
5. use `./ExactTS` later for running this program.