Лаборатория изучения механизмов органических реакций

hess

  Perl script to transform hessian from PRIRODA/GAMESS/ORCA 
  to $HESS group for GAMESS or to hess-file for ORCA (with option -orca).
  
         hess hessian_file > gamess.dat
         hess hessian_file >> gamess.inp
         hess -orca hessian_file > file.hess
  
  hessian_file may be (auto detected):
  - PRIRODA output after task=hessian
  - GAMESS output after runtyp=hessian
  - GAMESS punch (last $HESS group)
  - ORCA hess-file 
  
  For ORCA, $hessian block is extracted from all hessian_file, 
  $atoms block only from GAMESS and PRIRODA outs.