Adjust the reaction rate of an oxidation chemistry reaction to a different temperature
|
|
Show the electronic energies and their components (Pauli, Elstat, Orbint, Disp, Solv) from ADF/AMS outputs
|
|
Show the electronic energy and thermodynamic properties (enthalpy, entropy and Gibbs free energy)
|
|
Show the lowest frequencies and corresponding thermodynamics (enthalpy, entropy, Gibbs) for AMS/CFOUR/NWChem/Psi4 outputs
|
|
Prepare inputfiles for running ADF/AMS/Orca jobs
|
|
Generalized tool for submitting calculations, allowing for general inputs
|
|
My generalized status of running and submitted calculations (sge, slurm)
|
|
Show the progress of optimizations and/or TS searches and/or LinearTransit scans
|
|
Extracts XYZ coordinates etc, from a variety of outputfiles (ADF, AMS, CFOUR, Orca, Psi4, Quild)
|
|
Obtain contributions of atoms, bonds, angles, torsions to normal modes, based on a MOLDEN file
|
|
The tool for plotting Potential Energy Surfaces
|
|
Prepares a text-file with the computational results to be added to SI of articles
|
|
Show the values of the TSRC coordinates (from output) during TS searches
|
|
Updates starting-coordinate files from selected output-files
|