grabThermo.py

The grabThermo script will print electronic energy, zero point energy, RRHO enthalpy, RRHO free energy, quasi-RRHO free energy, and quasi-harmonic free energy

usage: grabThermo.py [-h] [-o OUTFILE] [-if {log,out,dat}]
                     [-sp [SP_FILE [SP_FILE ...]]] [-t TEMP] [-w0 W0]
                     [-csv [{comma,semicolon,tab,space}]]
                     [-r [PATTERN [PATTERN ...]]]
                     [frequency output file [frequency output file ...]]

print gas-phase thermal corrections and free energy

positional arguments:
  frequency output file
                        completed QM output file with frequency info

optional arguments:
  -h, --help            show this help message and exit
  -o OUTFILE, --output OUTFILE
                        output destination
                        Default: stdout
  -if {log,out,dat}, --input-format {log,out,dat}
                        file format of input - required if input is stdin
  -sp [SP_FILE [SP_FILE ...]], --single-point [SP_FILE [SP_FILE ...]]
                        file containing single-point energy
  -t TEMP, --temperature TEMP
                        compute thermal corrections using the specified temperature (K)
                        Default: value found in file or 298.15
  -w0 W0, --frequency-cutoff W0
                        cutoff frequency for quasi free energy corrections (1/cm)
                        Default: 100 cm^-1
  -csv [{comma,semicolon,tab,space}], --csv-format [{comma,semicolon,tab,space}]
                        print output in CSV format with the specified delimiter
  -r [PATTERN [PATTERN ...]], --recursive [PATTERN [PATTERN ...]]
                        search subdirectories of current directory for files matching PATTERN