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DFT or HF calculations

Nothing simpler!

The input files consists of two sections:

  1. A Fortran namelist starting with &molgw and ending with /. Fortran syntax is applied here. Comments are marked with !. A comma , is a valid delimiter.

  2. A list of atoms, which is very similar to an xyz file

There exists a comprehensive list of all the input variables in ~molgw/docs/input_variables.html, but for a DFT calculation of water, the input files is as simple as:

&molgw
  comment='H2O within BHLYP'    ! an optional plain text here

  scf='BHLYP'                   ! 'HF' gives Hartree-Fock

  basis='cc-pVTZ'
  auxil_basis='cc-pVTZ-RI'

  natom=3                       ! Atomic coordinates are in angstrom, unless otherwise stated
/
O      0.000000  0.000000  0.119262
H      0.000000  0.763239 -0.477047 
H      0.000000 -0.763239 -0.477047