The purpose of this contribution is to provide the Fortran77 subroutines necessaries
to create an AIM wavefuntion file (.wfn/.wfx) within the resultant eigenvectors of
a NWChem calculation.
This implementation is provided as is, I cannot warranty that the files generated gives your the
same results as Gaussian or Gamess.
Please, feel free to email me for suggestions [alvaro::anl.gov], I will try to follow your observations and
I am not able to provide you support for the use of third party software (ie PROAIM, AIMPACK, etc,).
Download the patch file waim-nw63.patch.gz (find it below) to your $NWCHEM_TOP . (this will work with the version 6.3 revision 28/5/13 )
Extract the GZIP and apply the patch** by running the following commands:
** check whether there is hunk warnings after this addition.
Now you are able compile a nwchem binary, you can follow installation instructions provided by
The patch provided modifications to the $NWCHEM_TOP/src/property subdirectory and to the users manual,
check out the changes in "Molecular Properties" manual section.
In this example we will calculate the electronic structure of the C4H4, four saturated carbons bonded in tetrahedral geometry,
with the method HF/6-31(d). Once the wave-function optimization is done, this example calls the <<property>> module,
who takes the molecular orbital eigenvectors (c4h4.movecs) corresponding to the geometry and the basis set
previously defined. This last step would write an extra file called c4h4.wfn in the same directory where the movecs file
See example input:
An analysis of the c4h4.wfn made with Xaim gives us the follow information (in Bohr units for geometry points):
Spherical basis are supported thanks to Alfredo Guevara.
Visit http://www.nwchem-sw.org/index.php/Main_Page for details concerning licensing and intellectual property.