For post-SCF calculations (like MP2) yoi have to additionally use Density=Current keyword and for UMP2 you also have to add POP=NOAB.

Also, all Gaussian 09 revisions up to C.01 are known to have problems with generating wfn files, producing inconsistent wavefunctions for some systems. If you have an older gaussian version, upgrade to D.01 or newer.

Please forward me the formatted check point file. I will generate the .wfn file.

[email protected]

Regardless the version of Gaussian you are using you should get wfn file in your Gaussian directory.  I am guessing you did not write say xxxxx.wfn at the end of molecular specification with one space in your input file . If you write  xxxxx.wfn, so check your Gaussian folder, I think it is written in scratch folder.  As above mentioned do not forget to write Density=Current in your input command line, otherwise you will have SCF density. For having wfx file your Gaussian version I think should be D.01 or newer. If you have chk files of your optimization jobs you can format it to fchk and then AIMAll generates wfx from fchk.

Sirous is correct - save the chk file, convert it to a fchk file, and AIM will create the wfx file from that - much easier and more reliable than the output=wfn, etc. way -

Sirous and Allen are right!

When you open your gjf-file by G09, you should add OUTPUT=WFN in ROUTE SECTION and NAME.wfn at the end of the molecular specification section, with one enter and 1 space then write your file name.wfn. Then you can run G09. One of the output files (name.out) will be in the main folder of Gaussian in you PC and another one (name.wfn) will be in the scratch folder in the main folder! I guess you couldn't find it!;)

Regards;

Hadiseh

Hadiseh Shirzadi is correct. 

one example from AIMAII is 

%chk=h2o.chk

#p hf/6-311g(d,p) opt output=wfn

H2O HF/6-311G(d,p)//HF/6-311G(d,p)

0 1

O 0.00000000 0.00000000 -0.11081188

H 0.00000000 -0.78397589 0.44324751

H 0.00000000 0.78397589 0.44324751

h2o.wfn

One more thing I will like to add if you want to search for wfn file. Just go to the main directory where you have installed the gaussian. For example, if you are using windows then go to C:\g09w\Scratch and there you will find your file. 

Might be helpful for you.

Regards

Haider

Hey Hi, just do this, example of formaldehyde

%chk=02-form.chk

# b3lyp/6-31g geom=connectivity guess=read output=wfn

form_b3lyp631G

0 1

C 0.54243300 0.00000000 0.00001600

O -0.68913100 0.00000000 -0.00002000

H 1.12922400 0.93350400 0.00005100

H 1.12922700 -0.93350200 0.00001200

1 2 2.0 3 1.0 4 1.0

2

3

4

C:\foldername\filename.wfn

and its done.

Hope this helps

Regards

Ajay Khanna

Hi use this way

# opt b3lyp/6-311+g(d) geom=connectivity out=wfn

Title Card Required

0 1

C 0.00000000 0.00000000 0.00000000

H 0.62960600 0.62960600 0.62960600

H -0.62960600 -0.62960600 0.62960600

H -0.62960600 0.62960600 -0.62960600

H 0.62960600 -0.62960600 -0.62960600

1 2 1.0 3 1.0 4 1.0 5 1.0

2

3

4

5

name.wfn

How to create input file to calculate a chemical reaction (IRC = CALCFC)? I created an input file with the atomic positions of the two reagents in the same file (from the same GaussView window) but the process does not occur properly. I appreciate any tip!

📷

Here is my input for ethene

%chk=ethene_opt_wfn_01

%mem=8GB

%nprocshared=4

# opt freq b3lyp/6-31+g(d) pop=full density=current output=wfn

ethene and freq and generating a wfn file

0 1

C 0.00000000 0.66955600 0.00000000

H 0.92651000 1.23505800 0.00000000

H -0.92646600 1.23511100 0.00000000

C 0.00000000 -0.66955600 0.00000000

H -0.92651000 -1.23505800 0.00000000

H 0.92646600 -1.23511100 0.00000000

ethene_opt_wfn_01.wfn

Hi,

You can draw your molecular structure in GAUSSVIEW software, then click on the G key to see the gaussian calculation setup, change job type to "optimization", and choose your basis set in the method tab, write "output=wfn" in the additional keyword box and "name.wfn" in Add. Inp. box. Then click on submit. The related WFN file is constructed in the scratch folder in the G09 folder on your PC.

Regards,

Hadiseh

One alternate way to use multiwfn software.

1. Take the .fch output file from gaussian.

2. Open the above .fch file in multiwfn.

3. There will be options to convert .fch file into 20 different formats including wfn, wfx etc.

I do this but it still gives me the .out output????

can you generate input of wfn?

Darioush Sharafie yes, you still get a .out file from Gaussian, but if you follow the directions given above (add output=wfx to the keyword line and yourfilename.wfx at the end of the Gaussian .gjf input file), you will also have a .wfx file in the same directory - .wfx is the input to AIMAll -