The -q option turns on quasi-harmonic corrections to both entropy and enthalpy, defaulting to the Grimme method for entropy and the Head-Gordon enthalpy correction. The --qs option selects the approximation for the quasi-harmonic entropic correction: --qs truhlar or --qs grimme request the opt...
The corrected enthalpy and entropy values are always less than or equal to the harmonic value. Example 2: Quasi-harmonic thermochemistry with a larger basis set single point energy correction link job python -m goodvibes examples/ethane_spc.out --spc link Structure E_SPC E ZPE H_SPC T.S ...
The -q option turns on quasi-harmonic corrections to both entropy and enthalpy, defaulting to the Grimme method for entropy and the Head-Gordon enthalpy correction. The --qs option selects the approximation for the quasi-harmonic entropic correction: --qs truhlar or --qs grimme request the opt...
The output shows both standard harmonic and quasi-harmonic corrected thermochemical data (in Hartree). The corrected enthalpy and entropy values are always less than or equal to the harmonic value. Example 2: Quasi-harmonic thermochemistry with a larger basis set single point energy correction link ...