GOODVIBES(1)

NAME
goodvibes - Python program to compute corrections to thermochemical data from frequency calculations

DESCRIPTION
usage: goodvibes [-h] [-q] [--qs QS] [--qh] [-f FREQ_CUTOFF]

    [--fs S_FREQ_CUTOFF] [--fh H_FREQ_CUTOFF] [-t TEMP] [-c CONC] [--ti TI] [-v SCALE_FACTOR] [--vmm MM_SCALE_FACTOR] [--spc SPC] [--boltz] [--cpu] [--d3] [--d3bj] [--atm] [--xyz] [--csv] [--imag] [--invertifreq [INVERT]] [--freespace FREESPACE] [--dup] [--cosmo COSMO-RS] [--cosmo_int COSMO-RS] [--output OUTPUT] [--pes PES] [--nogconf] [--ee EE] [--check] [--media MEDIA] [--custom_ext CUSTOM_EXT] [--graph GRAPH] [--ssymm] [--bav {global,conf}] [--g4]

  options:

-h, --help
    show this help message and exit

-q  Quasi-harmonic entropy correction and enthalpy correction applied (default S=Grimme, H=Head-Gordon)

--qs QS
    Type of quasi-harmonic entropy correction (Grimme or Truhlar) (default Grimme)

--qh
    Type of quasi-harmonic enthalpy correction (HeadGordon)

-f FREQ_CUTOFF
    Cut-off frequency for both entropy and enthalpy (wavenumbers) (default = 100)

--fs S_FREQ_CUTOFF
    Cut-off frequency for entropy (wavenumbers) (default = 100)

--fh H_FREQ_CUTOFF
    Cut-off frequency for enthalpy (wavenumbers) (default = 100)

-t TEMP
    Temperature (K) (default 298.15)

-c CONC
    Concentration (mol/l) (default 1 atm)

--ti TI
    Initial temp, final temp, step size (K)

-v SCALE_FACTOR
    Frequency scaling factor. If not set, try to find a suitable value in database. If not found, use 1.0

--vmm MM_SCALE_FACTOR
    Additional frequency scaling factor used in ONIOM calculations

--spc SPC
    Indicates single point corrections (default False)

--boltz
    Show Boltzmann factors

--cpu
    Total CPU time

--d3
    Zero-damped DFTD3 correction will be computed

--d3bj
    Becke-Johnson damped DFTD3 correction will be computed

--atm
    Axilrod-Teller-Muto 3-body dispersion correction will be computed

--xyz
    Write Cartesians to a .xyz file (default False)

--csv
    Write .csv output file format

--imag
    Print imaginary frequencies (default False)

--invertifreq [INVERT]
    Make low lying imaginary frequencies positive (cutoff > -50.0 wavenumbers)

--freespace FREESPACE
    Solvent (H2O, toluene, DMF, AcOH, chloroform) (default none)

--dup
    Remove possible duplicates from thermochemical analysis

--cosmo COSMO-RS
    Filename of a COSMO-RS .tab output file

--cosmo_int COSMO-RS
    Filename of a COSMO-RS .tab output file along with a temperature range (K): file.tab,'Initial_T, Final_T'

--output OUTPUT
    Change the default name of the output file to GoodVibes_"output".dat

--pes PES
    Tabulate relative values

--nogconf
    Calculate a free-energy correction related to multiconfigurational space (default calculate Gconf)

--ee EE
    Tabulate selectivity values (excess, ratio) from a mixture, provide pattern for two types such as *_R*,*_S*

--check
    Checks if calculations were done with the same program, level of theory and solvent, as well as detects potential duplicates

--media MEDIA
    Entropy correction for standard concentration of solvents

--custom_ext CUSTOM_EXT
    List of additional file extensions to support, beyond .log or .out, use separated by commas (ie, '.qfi, .gaussian'). It can also be specified with environment variable GOODVIBES_CUSTOM_EXT

--graph GRAPH
    Graph a reaction profile based on free energies calculated.

--ssymm
    Turn on the symmetry correction.

--bav {global,conf}
    Choice of how the moment of inertia is computed. Options = 'global' or 'conf'.'global' will use the same moment of inertia for all input molecules of 10*10-44,'conf' will compute moment of inertia from parsed rotational constants from each Gaussian output file.

--g4
    Use this option when using G4 calculations in Gaussian

    Citation: Luchini, G.; Alegre-Requena, J. V.; Funes-Ardoiz, I.; Paton, R. S. F1000Research, 2020, 9, 291. GoodVibes version 3.2 DOI: 10.12688/f1000research.22758.1

SEE ALSO
The full documentation for goodvibes is maintained as a Texinfo manual. If the info and goodvibes programs are properly installed at your site, the command

    info goodvibes

should give you access to the complete manual.