Compute Multidimensional Sterimol Parameters for Conformationally-Flexible Substituents

wSterimol

An automated computational workflow which computes multidimensional Sterimol parameters. For flexible molecules or substituents, the program will generate & optimize a conformational ensemble, and produce Boltzmann-weighted Sterimol parameters. It has been developed as a PyMol plugin and can be run from within the graphical user interface.

wSterimol is freely available (MIT license) from GitHub.

informatics gaussian noncovalent interactions design python

DFT-D3 standalone python program

pyDFTD3

A Python standalone version of Grimme DFT-D3 dispersion corrections. The energies are identical to implementations in electronic structure codes. Developed to analyze interatomic and intermolecular dispersion energies within the D3-scheme: if two molecules are recognized based on the interatomic connectivity then it is possible to ignore intramolecular terms.

pyDFTD3 is freely available (CC-BY license) from GitHub

dispersion correction DFT-D3 gaussian python

Kinetic isotope effects from Gaussian output files

Kinisot

A Python program to compute kinetic isotope effects from two Gaussian output files, one of which is a ground state and the other a transition state. The level of theory and basis set are detected from in the output files and the program will attempt to assign the appropriate scaling factor based on data from the Truhlar group. The program diagonalizes the mass-weighted Hessian matricies to obtain harmonic vibrational frequencies and Bigeleisen-Mayer Reduced Isotopic Partition Function Ratios.

Kinisot is freely available (CC-BY license) from GitHub; alternatively, it can be installed from the command line using pip install kinisot

kinetic isotope effect gaussian python

Quasi-harmonic free energies from Gaussian output files

Goodvibes

A Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations at a given temperature/concentration, corrected for the effects of vibrational scaling-factors and available free space in solvent. All (electronic, translational, rotational and vibrational) partition functions are recomputed and will be adjusted to any temperature or concentration. These default to 298.15 K and 1 atmosphere.

GoodVibes is freely available (CC-BY license) from GitHub and is used by several groups worldwide. Install from the command line using pip install goodvibes

thermochemistry gaussian vibrational entropy quasiharmonic python