printCube.py

usage: printCube.py [-h] [-o OUTFILE]
                    [-mo MO_NDX | -ao AO_NDX | -ed | -fd | -fa | -f2]
                    [-d DELTA] [-s SPACING] [-p PADDING] [-xyz] [-nt N_JOBS]
                    [-nbo NBO_NAME] [-m MAX_LENGTH]
                    [input file [input file ...]]

print a cube file for a molecular orbital

positional arguments:
  input file            an FCHK file, ORCA output with MO's, or NBO files

optional arguments:
  -h, --help            show this help message and exit
  -o OUTFILE, --output OUTFILE
                        output destination
                        $INFILE will be replaced with the name of the input file
                        Default: stdout
  -mo MO_NDX, --molecular-orbital MO_NDX
                        index of molecular orbital to print (0-indexed)
                        can also give 'homo' or 'lumo' for highest occupied or
                        lowest unoccupied molecular orbital
                        Default: highest occupied MO in the ground state
  -ao AO_NDX, --atomic-orbital AO_NDX
                        index of atomic orbital to print (0-indexed)
  -ed, --electron-density
                        print electron density
  -fd, --fukui-donor    print Fukui donor values
                        see DOI 10.1002/jcc.24699 for weighting method
  -fa, --fukui-acceptor
                        print Fukui acceptor values
                        see DOI 10.1021/acs.jpca.9b07516 for weighting method
  -f2, --fukui-dual     print Fukui dual values
                        see DOI 10.1021/acs.jpca.9b07516 for weighting method
  -d DELTA, --delta DELTA
                        delta parameter for weighting orbitals in Fukui functions
                        Default: 0.1 Hartree
  -s SPACING, --spacing SPACING
                        spacing between points in the cube file
                        Default: 0.2
  -p PADDING, --padding PADDING
                        extra space around the molecule
                        Default: 4
  -xyz, --standard-axes
                        use x, y, and z axes to define the directions
                        Default: determine directions using SVD
  -nt N_JOBS, --number-of-threads N_JOBS
                        number of threads to use when evaluating basis functionsthis is on top of NumPy's multithreading,
                        so if NumPy uses 8 threads and n_jobs=2, you can
                        expect to see 16 threads in use
                        Default: 1
  -nbo NBO_NAME, --nbo-file NBO_NAME
                        file containing coefficients for NBO's (e.g. *.37 file)ignored unless input file is a *.47 file
  -m MAX_LENGTH, --max-array MAX_LENGTH
                        max. array size to read from FCHK files
                        a reasonable size for setting parsing orbital data
                        can improve performance when reading large FCHK files
                        too small of a value will prevent orbital data from
                        being parsed
                        Default: 10000000