A small collection of scripts that might be useful for theoretical chemists and other people.
A script that calculates the size of the inactive space for a subsequent CASSCF calculation on the basis of a xyz structure file.
Usage:
./calc_inactive_space.py structure.xyz
A small script that calculates the number of configuration state functions (CSFs), e.g. for CASSCF calculations.
Usage:
./csfs.py
A small script to scale cube grid data by a constant factor.
Usage:
./cube_scale.py [-h] factor input.cube output.cube
A script to add, substract, and multiply cube grid data.
Usage:
./cube_util.py [-h] [-a] [-m] [-v] file1.cube file2.cube output.cube
A script to extract simulated magnetic susceptibility data from a SINGLE_ANISO/POLY_ANISO output file.
Usage:
./extract_susc.py poly_aniso.output > susc_sim.dat
A script that finds suitable AOs for active-space selection from a Molcas GUESSORB and RASSCF (experimental) output file.
Usage:
./findcas.py molcas.output [-4d]
A python script that finds all atoms within a given distance d of a specific atom. The input and output formats are xyz files.
Usage:
./findnearest.py [-n ATOMID] [-d DISTANCE] filename.xyz
A python script that extracts the ligand-field parameters from a SINGLE_ANISO calculation.
Usage:
./grep_CFPs.py SINGLE_ANISO.output [-m] [-e]
A script that extracts NPA charges out from a TURBOMOLE log file.
Usage:
./npa_util.py [-a] [-s] tm.log ATOMS
A script that prepares a xyz structure file for an OpenMOLCAS input file.
Usage:
./prep_xyz_molcas.py structure.xyz
A script that runs TURBOMOLE's screwer to distort a molecule along a certain mode and displays the new coordinates.
Usage:
./screw_me.py [-h] [-d DIRECTORY] [-f FACTOR] [-t TEMPERATURE] [-v] mode_number
A script to convert a xyz structure file to a Turbomole coord file with fixed non-hydrogen atoms.
Usage:
./x2tfix.py pyridine.xyz > coord