Public Computational Chemistry Database Project

- create QC files -

  select force field

  Gaussian control
  Gaussian options

  GAMESS control


  • You can obtain input files for "Gaussian" and "GAMESS" quantum chemistry programs .
  • To obtain the 2D structues, please click the "Create" button.
  • Please write a SMILES representation for each row in the textbox
  • We can convert up to 2,000 entries at a time. (This restriction will be relaxed in the near future.)
  • You can input SMILES entries in the textbox from a file by using "Choose File".
  • You can use a CSV file in "Choose File". If a "SMILES" column exists in the file, its entries are read in the textbox.
  • Open Babel is employed in this conversion.