Mechdriver

This repository houses the main AutoMech executable (bin/automech.py) and well as the high-level electronic structure and thermochemical routines and drivers.

Installation

conda ...

Usage

Input Files

1. run.dat
2. mechanism.dat
3. species.csv
4. theory.dat
5. models.dat
6. species.dat
7. active space, geom.xyz (aux)

Code Structure

Drivers

1. esdriver: carries out electronic structure tasks for requested species and theories
2. thermodriver: carries out partition function calculations for requested species and models
3. ktpdriver: carries out rate calculations for requested mechanism and models
4. transdriver: carries out energy transfer calculations for a given mechanism
5. printdriver: creates txt and csv output for requested species, modules, and theories
6. sordriver:

Mechroutines

1. es
2. pf
3. output

Mechlib