GoodVibes
GoodVibes copied to clipboard
patonlab
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Hi, Are there plans to include this? Thought I'd ask as GoodVibes is a great utility and adding this would be a convenience benefit to orca users, since we can...
Dear, I am doing the goodvibes correction to a diagram of energies, using the comands " -t 368.15 and -c 1". Is working perfectly with my data, but i don't...
I am trying to use goodVibes for gaussian optimization outputs with single point energy corrections, but am experiencing bug when specifying the --spc argument. For example, if I am using...
Hey, I used just the `scrf` keyword (this defaults to PCM and water) without any additional options. GoodVibes seems to look for those additional option and fails with the following...
I have been trying to reproduce Example 10 (Stereoselectivity and Boltzmann populations) using the data provided in goodvibes/examples/gconf_ee_boltz. I get the following error when trying to read the --ee "*_R*:*_S*"...
The error occurs for the Gaussian 16 output files generated on M1/M2 Mac; the following is not recognised. Can GoodVibes be updated? ********************************************* Gaussian 16: Apple M1-G16RevC.02 7-Dec-2021 29-Jan-2024 *********************************************
There seems to be an issue with the --check in v3.2. It gives the following output: x Caution! Potential differences found between frequency and single-point geometries The geometries are the...
While trying to use goodvibes to parse the thermochemistry data from Gaussian output file for constrained geometry optimisation, the following error arises: > Error output: [Gaussian TS_5coord_L2_subst_opt.log ERROR] Encountered error...
I have written a parser for Orca 5.0.4 thermochemistry data (thermo.py file) based on the implementation available for the NWChem. I didn't fully understand the symmetry portion of the code,...
In the new version (3.2), the --ssym option is broken. I keep getting this error: `FileNotFoundError: Could not find module 'PATH\goodvibes\share\lib_FILENAME.dll' (or one of its dependencies). Try using the full...
