[molpro-user] Molpro-normalization convention question

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Mon Mar 29 10:43:25 BST 2010

The convention in Molpro is that the symmetry-adapted basis functions (possibly contracted, usually spherical-harmonic combination) are always normalised to unity. This basis corresponds to the orbital coefficients that are printed with gprint,orbital.  If you wish to interface to another program, there are two reasonable alternatives that give you orbital coefficients in terms of a basis of single-centre cartesian gaussians.
1. Molpro's XML-based dump: put,xml,file,xml
2. Input for the Molden program: put,molden,file.molden
On 26 Mar 2010, at 13:17, Z.Masin wrote:

> Dear Professor Peter Knowles,
> I have a question regarding a normalization convention of symmetrized basis functions in Molpro. When these functions are determined from the initial basis set, does Molpro normalize these symmetrized functions to 1?
> I need to know this information because I am using the electron orbitals from Molpro output as an input for another software which apparently uses a different normalization convention of the symmetrized basis functions. Because of this I have to scale the coefficients of electron orbitals from Molpro before using them in the other software. In order to find the scaling coefficients knowing the Molpro convention can save me a lot of time.
> I am looking forward to your reply.
> Yours sincerely,
> Zdenek Masin
> Ph.D. Student
> Department of Physics and Astronomy
> The Open University
> Walton Hall
> Milton Keynes
> MK7 6AA
> -- 
> The Open University is incorporated by Royal Charter (RC 000391), an exempt charity in England & Wales and a charity registered in Scotland (SC 038302).
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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