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Generator of AIM Wavefunction files NWCHEM [WFN / WFX]

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
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 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




 Some codes who use WFN files 
 XAIM
Xaim is a X11 Motif graphical user interface to several programs based on some aspects of the Theory of Atoms in Molecules developed by Prof. R.F.W. Bader and coworkers.
 http://www.quimica.urv.es/
 
NCI Plot
(Erin Johnson and Julia Contreras-Garcia)
This code enables graphical visualization of inter and intramolecular dnon-covalent interactions (i.e. hydrogen bonds, steric clashes and van der Waals) in systems ranging from small molecules to large biosystems. (see http://wiki.lct.jussieu.fr/workshop/index.php/ELF_abstracts_page#J._Contreras-Garc.C3.ADa and http://www.ch.ic.ac.uk/rzepa/blog/?tag=julia-contreras-garcia)
 http://www.chem.duke.edu/~yang/Software/softwareNCI.html

http://gatsby.ucmerced.edu/wiki/Nciplot
 
Multiwfn
A Multifunctional Wavefunction Analyzer
http://multiwfn.codeplex.com/

Posg
Postg is a program that implements the calculation of the dispersion energy and related quantities using the exchange-hole dipole moment model.

 http://gatsby.ucmerced.edu/wiki/Postg
 


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. 

 Ubuntu Help Corner
 Compile AIM  in Debian
http://www.esdebian.org/foro/19774/compilar-aimpac-debian
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waim-nw61.patch.gz
(17k)
a vm,
Jan 30, 2012, 11:55 PM
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waim-nw63.patch.gz
(32k)
a vm,
Jul 31, 2013, 10:40 AM
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waimfile-0.0.3.tgz
(11k)
a vm,
May 31, 2011, 5:16 PM
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waimfile.patch
(77k)
a vm,
May 31, 2011, 10:22 PM
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