Generator of AIM Wavefunction files NWCHEM [WFN / WFX]

The purpose of this contribution is to provide the Fortran77 necessary subroutines

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 your suggestions [alvaro::anl.gov], I will try to follow your observations and

commentaries.

I am not able to provide you support for the use of third party software (ie PROAIM, AIMPACK, etc,).

Installation

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:

gzip -d waim-nw63.patch.gz

patch -p1 < waim-nw63.patch

** 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 Nwchem official web page.

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.

Example

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

is located.

See example input:

start c4h4

geometry nocenter units bohr

symmetry c1

C 0.97775600 -0.97775600 -0.97775600

C -0.97775600 -0.97775600 0.97775600

C -0.97775600 0.97775600 -0.97775600

C 0.97775600 0.97775600 0.97775600

H 2.13806500 -2.13806500 -2.13806500

H -2.13806500 -2.13806500 2.13806500

H -2.13806500 2.13806500 -2.13806500

H 2.13806500 2.13806500 2.13806500

end

BASIS "ao basis" PRINT

#BASIS SET: (4s) -> [2s]

H S

18.7311370 0.03349460

2.8253937 0.23472695

0.6401217 0.81375733

H S

0.1612778 1.00000000

C S

3047.5249000 0.0018347

457.3695100 0.0140373

103.9486900 0.0688426

29.2101550 0.2321844

9.2866630 0.4679413

3.1639270 0.3623120

C SP

7.8682724 -0.1193324 0.0689991

1.8812885 -0.1608542 0.3164240

0.5442493 1.1434564 0.7443083

C SP

0.1687144 1.0000000 1.0000000

C D

0.8000000 1.0000000

END

scf

singlet

rhf

end

task scf

property

vectors c4h4.movecs

aimfile

end

task scf property

An analysis of the c4h4.wfn made with Xaim gives us the follow information (in Bohr units for geometry points):

(1) Atom1-Atom2: BCP 3,-1

at xyz= (0.000, -1.156, 0.000)

with:

EIGENVALUES= -0.3813, -0.3733, 0.2874

RHO=0.2551

GRAD= 0.000

DEL2=-0.467

(2) Atom1-Atom2-Atom3-Atom4: BCP(box) 3,3

at xyz= (0.000, 0.000, 0.000)

with:

EIGENVALUES= 0.1943, 0.1943, 0.1943

RHO=0.1833

GRAD=0.000

DEL2=0.5828

NOTICE:

No spherical basis sets and symmetry have been tested. (I will appreciate your feedback)

Spherical basis are supported thanks to Dr. Alfredo Guevara. (aagg13::gmail.com)

Visit http://www.nwchem-sw.org/index.php/Main_Page for details concerning licensing and intellectual property.

AIMAll version filed as aimall_09_10_17_win_install.exe prints an error when it checks the normalization of some wavefunctions.