keywords: Tinker, Gaussian, Geometry, Psi4
Notes:
- these programs are being actively developed
- correctness not guaranteed and use with caution
Author: Chengwen Liu
Email: liuchw2010@gmail.com
- bondangle.py: calculate bond and angle for a given xyz/txyz file
- chemFileConvert.py: convert a variety formats of chemical files from one to another
- geomFunction.py: some functions define the geometrical maths. distance, geometry center ...
- operation.py: operation of molecules in Cartesian dimension. translation, rotation, ...
- polarSolver.py: find three eigenvalues from polarizability tensor
- reformatISA.py: write the output of hi-part ISA multipoles to Tinker-readable format
- readChemFile.py: read a variety formats of chemical files
- readDataFile.py: read a normal file/data file
- submitPsi4.py: automatically submit psi4 jobs on cluster
- tttConverter.py: deal with the
ttt.keyandttt.xyzfiles generated by poltype - writeChemFile.py: write a variety formats of chemical files