.wfn files from molpro

[Peter Knowles]

> -----Original Message-----
> From: Creon Levit [mailto:creon at nas.nasa.gov] 
> Sent: 29 August 2002 08:51
> To: molpro at stchem.bham.ac.uk
> Subject: .wfn files from molpro
> 
> 
> Is there a way to get a text version of the wavefunction (or density 
> matrix) out of molpro?
> 
> I am looking for something like (exactly like) the output=wfn keyword 
> in gaussian.  It produces a version of the molecular orbital 
> definitions, occupancies, and coefficients that other programs can 
> read.  I need this to compute electron pair densities and things like 
> that.

Perhaps the most convenient way is to do
put,molden,filename

See http://www.molpro.net/current//doc/manual/node98.html#9390 

> 
> Thanks.  You have created a fantastic program.
> 

--
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax
+44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15
2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/