Can molpro write out normalized orbital coefficients?

Peter Knowles P.J.Knowles at
Mon Jun 30 09:35:00 BST 2003

> Sent: 28 June 2003 20:32
> To: molpro-user at
> 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
which gives both the basis set and the orbitals in a reasonably obvious


Prof. Peter J. Knowles
Email P.J.Knowles at  Phone +44-121-414-7472  Fax
School of Chemical Sciences, University of Birmingham, Birmingham, B15

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