[molpro-user] Unexpected orbital corruption through the "put" command

[Peter Knowles]

Thanks for reporting this format overflow bug, which will be fixed as soon as practicable.
Peter
On 31 Jan 2012, at 00:23, ro cha wrote:

> Dear Molpro Users,
> 
> I've been using the "put" command to punch the molecular orbital information of some simple systems;. This is, to my knowledge, the standard approach to retrieve such information in MOLPRO. However, the procedure fails silently in some unexpected situations.  For example, given the next input file:
> 
> *** interaction density run
> memory,300,M
> cartesian
> geomtyp=xyz
> angstrom
> geometry={
>  C1          0.0850716634       -0.0056524946       -0.0006423500
>  C2          1.3172885210        0.0062214284        0.0286856810
>  H3          2.3904596130        0.0168296904        0.0554807228
>  Br4        -1.7242173224       -0.0244715146       -0.0448586256
> }
> basis={
>         default=aug-cc-pvdz
> }
> hf 
> put , molden , ethyne.molden
> ---
> 
> , the resulting molden file contains some corrupted orbital coefficients in the [MO]  block. Such corruptions take the form:
> 
>  Ene=       0.4920
>  Spin= Alpha
>  Occup=   0.000000
>    1   0.05344262754
>    2   0.45467376394
>    3 ***************
>    4  -2.89683087698
> 
> 
> Does anyone know why the "put" command seems to fail, or any solution/alternative to this problem?
> 
> Thanks in advance
> 
> Rodrigo Chávez
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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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