The amount of free space accessible to the solute is computed based on the solvent's molecular and bulk densities. The step_size is optional, the default is set by the relationship (final_temp-initial_temp) /10 Usage is -ti 'initial_temperature, final_temperature, step_size'.
The automated scaling can also be surpressed by -v 1.0 The default value when no scaling factor is available is 1 (no scale factor). This correction scales the ZPE by the same factor, and also affects vibrational entropies. Empirical scaling factors have been determined for several functional/basis set combinations, and these are applied automatically using values from the Truhlar group 3based on detection of the level of theory and basis set in the output files. DFT-computed harmonic frequencies tend to overestimate experimentally measured IR and Raman absorptions.
The correction is applied to the Sackur-Tetrode equation of the translational entropy e.g. It is important to notice that the ideal gas approximation is used to relate the concentration with the pressure, so this option is the same as the Gaussian Pressure route line specification. The -c option specifies concentration (in mol/l).This does not have to correspond to the temperature used in the Gaussian calculation since all thermal quantities are reevalulated by GoodVibes at the requested temperature. The -t option specifies temperature (in Kelvin).when set to zero all thermochemical values match standard (i.e. The -f option specifies the frequency cut-off (in wavenumbers) i.e.If not specified this defaults to Grimme's expression. Both avoid the tendency of RRHO vibrational entropies towards infinite values for low frequecies. The -q option selects the approximation for the quasiharmonic entropic correction: -q truhlar or -q grimmerequest the options explained above.The -h option gives help by listing all available options, default values and units, and proper usage.It has been tested with Python 2 and 3 on Linux, OSX and WindowsĬorrect Usage python -m goodvibes Run the script with your Gaussian output files (the program expects log or out extensions).Manually Cloning the repository and then adding the location of the GoodVibes directory to the PYTHONPATH environment variable.