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