I have multiple Q-Chem output files for TS search starting and finishing with frequency calculations (two sets of calculated IR data in total). To parse and plot spectra I use cclib and a script discussed recently. But when cclib parses output, it combines both frequency calculations. Is there a...

An experimental colleague asked me how hard it would be to calculate homolytic bond-dissociation energies for different phosphonates which are involved in a Hydrophosphination. The compounds include aryl and alkyl phosphonates (R2P=O), and the oxygen can be replaced with BH3 (R2P-BH3). Maybe I'm...

I have a series of molecules calculated (DFT PBE0-D3/def2-TZVP performed in Q-Chem) and I'm ready to plot PES (Potential Energy Surface). I had to increase the grid to get rid of small imaginary frequencies in frequency calculations. All calculations were performed with SMD(water) (Geometry Optim...

I perform my calculations in Q-Chem and would like to make short movies of IR modes. As of now, I render them with IQmol, but I believe graphics properties (colors and resolution) can be much better. Yet, CYLView cannot understand Q-Chem outputs unfortunately. What visualization software can be u...

What software currently can be accessibly used to calculate collision cross section using the geometries obtained from DFT. In my case, Q-Chem is used for geometry optimization. The goal is to compute cross-section which can be compared with CCS (collisional cross-section) obtained from Ion Mobil...