Releases: molssi-seamm/gaussian_step
Releases · molssi-seamm/gaussian_step
Added many methods, functionals, and analysis options
- Now support HF, DFT, MPn, CCD & CCSD, CBS-x, and Gn methods
- Added PBE, PBE-98, PBE0, and HSE06 functionals
- Added analysis of HOMO/LUMO gap energy
- Added plotting of orbitals and densities
- Added otuput of atomic charges and spins, and placing them on the configuration.
- Added ability to control the system/configuration update
Improved handling of Gaussian output
Rather than capturing stdout, which doesn't allow seeing the output during the job, put it in output.txt.
Initial release!
- Support running the energy or optimization with HF, DFT, MP2 and MP3 though testing has not yet been thorough.
- The DFT functionals supported are at the moment limited.