QTC includes modules that integrates open babel with quantum chemistry calculations and generates NASA polynomials in different formats.
It depends on:
- Open Babel for cheminformatics (read/write chemical identifiers)
- MOPAC, NWChem, Gaussian, Molpro for quantum chemistry calculations
- MESS for calculating partititon function
- PAC99, thermp for format conversions
conda simplifies the installation process
If you don't have it you can install it without root privilages
wget https://repo.continuum.io/miniconda/Miniconda2-latest-Linux-x86_64.sh
bash Miniconda2-latest-Linux-x86_64.sh
After the installation is completed you can install QTC with:
conda env create -f environment.yml
Activate qtc-env environment.
source activate qtc-env
To run a series of quantum chemistry calculations for a water molecule (SMILES for H2O is O) with different packages
python src/qtc.py -i O -k "opt/mp2/dz/gaussian,freq/ccsd/dz/molpro,energy/ccsd(t)/adz/nwhcem" -Q
To run thermochemistry calculations at the end, add -T
python src/qtc.py -i O -k 'opt/mp2/dz/gaussian,freq/ccsd/dz/molpro,energy/ccsd(t)/adz/nwhcem' -Q -T
If you add -J, QTC generates a JSON file containing all the results
python src/qtc.py -i O -k 'opt/mp2/dz/gaussian,freq/ccsd/dz/molpro,energy/ccsd(t)/adz/nwhcem' -Q -T -J