Can molpro write out normalized orbital coefficients?

[Peter Knowles]

> Sent: 28 June 2003 20:32
> To: molpro-user at molpro.net
> Subject: Can molpro write out normalized orbital coefficients?
> 
> Is there a way to get from molpro natural orbital coefficients with a
> separate value for each primitive, with that primitive's
> normalization factor and contraction coefficient multiplied in?
> (i.e. rather than one number per contracted basis function, I want N
> different numbers with the contraction coefficients and all the
> factors of (pi/alpha)^(3/4) (for 1s) etc. multiplied in. 

The simple answer is 'no'. But it would be straightforward to write
something to process the output resulting from
Put,molden,file
which gives both the basis set and the orbitals in a reasonably obvious
format.

Peter

--
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/