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Releases: molssi-seamm/gaussian_step

Added many methods, functionals, and analysis options

27 Sep 10:48
b660a1b
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  • 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

26 Feb 22:04
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Rather than capturing stdout, which doesn't allow seeing the output during the job, put it in output.txt.

Initial release!

26 Feb 19:34
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  • 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.