CFOUR | Main / Interface To DIRAC

DIRAC is a code for relativistic four-component quantum-chemical calculations.

The purpose of this interface is to generate the MOLECULE.INP file which is, besides of the DIRAC.INP file, needed as input for a calculation with this program package. To generate this file, specify %DIRAC in the ZMAT and provide the geometry information as well as the basis set as shown in the example ZMAT file:

   HCL
   H
   CL 1 R

   R=0.9157993311

   *CFOUR(BASIS=PVDZ)

   %DIRAC

Note that the specified basis set will be written as the uncontracted version into the file (this means that CONTRACTION=UNCONTRACTED is the default here).
Running xjoda will generate the file DMOLECULE.INP which has to be renamed to MOLECULE.INP by hand (since a file with named MOLECULE.INP is already generated).

For further information about DIRAC, please visit the website: http://diracprogram.org