[molpro-user] How to punch MO coefficients?

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Fri Sep 9 10:48:34 BST 2011

 http://www.molpro.net/pipermail/molpro-user/2009-March/002879.html reminds how to use put,xml to dump orbitals. The dump so produced uses something like the Fortran 'G' format and should give you near machine precision on the orbital coefficients.


On 8 Sep 2011, at 04:52, Toshimasa ISHIDA wrote:

> Hello, ,
> I would like to know how to get MO coefficients in E format.
> (ex. 1.234567E-02, for example)
> This is probably done by punching MO coefficients, but
> I cannot find how to do this yet.
> I know how to print MO coefficients, but they are in F format, and
> I am worried about precision. Thus, I want to get them in E format.
> Thank you very much for your help.
> Best regards,
> --------------
> Toshimasa ISHIDA 
> ishida at fukui.kyoto-u.ac.jp
> Associate Professor in General Research Division
> Fukui Institute for Fundamental Chemistry, Kyoto Univ.
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
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