GaussianRunPack GaussianRunPack is for evaluating a molecule using density functional theory implemented in Gaussian (https://gaussian.com). It is possible to evaluate the molecule with its multiple properties.
GaussianRunPack accept a sdf file or a gaussian chk file.
python main.py input_file
By specifying the molecular properties you want as an option variables, the program will automatically calculate them.
The following options are currently available: opt: just perform geometry optimization of the molecule.
nmr: NMR chemical shift (ppm to TMS) of each atom is computed. uv: absorption wavelengths (nm) (for spin allowed states) are computed.
energy: SCF energy (in Eh) is printed.
cden: charge and spin densities on each atom are computed.
homolumo: HOMO/LUMO gap (Eh) calculation
dipole: dipole moment of a molecule
deen: decomposition energy (in eV) of a molecule
stable2o2: stability to oxygen molecule
ipe: ionization potential energy eae: electronic affinity npe: neutralization energy from a positively charged molecule (geometry optimized) nne: neutralization energy from a negatively charged molecule (geometry optimized)
fluor: wavelength (in nm) of fluorescence are computed. if you want to specify the state that emits fluorescence, you can specify the index of state like “fluore=#” (# is an integer, default is “fluor=1”)
tadf: compute the energy gap (in Eh) between minimum in the spin allowed state and the spin forbidden state.