Specify multiple scratch volumes using %RWF= or switch to a direct SCF method. Performance Optimization Best Practices
The implementation of Revision C.01 is straightforward for existing G16 users. It works seamlessly with Gaussian's companion visualization software, GaussView 6.
: Mean absolute deviation (MAD) for reaction energies remained identical to Rev B.01 within 0.02 kcal/mol, confirming numerical stability. gaussian 16 revision c.01
If you are looking for the actual software, it is commercial and requires a license from Gaussian, Inc. If you are a student or researcher, check if your university has a site license.
Fixes potential convergence failures in specific tight-binding or highly constrained molecular geometries. Specify multiple scratch volumes using %RWF= or switch
Accurate modeling of UV-Vis absorption, emission spectra, and excited-state geometry optimizations. Rev. C.01 benefits heavily from optimized analytic second derivatives for TD-DFT, allowing for faster excited-state frequency calculations.
I can generate a optimized, copy-paste ready input file for your next run. Share public link : Mean absolute deviation (MAD) for reaction energies
%chk=water_opt.chk %nprocshared=8 %mem=16GB #p B3LYP/6-31G(d) EmpiricalDispersion=GD3BJ Opt