kzfm/pygamess

Issues

• Support HOSTLIST when running GAMESS

  #3 opened 3 years ago by kzfm
  0

• UnicodeDecodeError on pip install

  #13 opened 3 years ago by kmsherbert
  0

• EOMCCSD and MCPDFT Overestimate the first excitation energy of Styrene

  #15 opened a year ago by xiongyan21
  1

• Which frequency analysis in THz domain of NH3 is more reliable, CCSD(T) or MP2

  #14 opened a year ago by xiongyan21
  1

• DDIKick

  #10 opened 3 years ago by timhockswender
  9

• Determine if the process ended normally.

  #12 opened 3 years ago by kzfm
  0

• Include UV data in sdf

  #9 opened 3 years ago by kzfm
  0

• Support TD-DFT

  #2 opened 3 years ago by kzfm
  0

• Add calculation condition into GamessOut object

  #6 opened 3 years ago by kzfm
  0

• Storing NSERCH

  #7 opened 3 years ago by kzfm
  0

• Support hessend

  #8 opened 3 years ago by kzfm
  0

• Override options when creating objects

  #5 opened 3 years ago by kzfm
  0

• Support 6-31+G(d, p)

  #4 opened 3 years ago by kzfm
  0