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

[Andy May]

Rodrigo,

The fix is in the 'nightly' tarball available in the download section of 
the website.

Best wishes,

Andy

On 31/01/12 22:42, ro cha wrote:
> Dr. Knowles
>
> Thanks for the quick response. Could you, by chance, point out the
> source files I should be looking at while trying to fix this bug? Thanks
> in advance.
>
> Rodrigo
>
>  > CC: molpro-user at molpro.net
>  > From: KnowlesPJ at Cardiff.ac.uk
>  > Subject: Re: [molpro-user] Unexpected orbital corruption through the
> "put" command
>  > Date: Tue, 31 Jan 2012 07:44:07 +0000
>  > To: crystalinflame at hotmail.com
>  >
>  > 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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>  > > Molpro-user at molpro.net
>  > > http://www.molpro.net/mailman/listinfo/molpro-user
>  >
>  > --
>  > Prof. Peter J. Knowles
>  > School of Chemistry, Cardiff University, Main Building, Park Place,
> Cardiff CF10 3AT, UK
>  > Email KnowlesPJ at Cardiff.ac.uk
>  > WWW
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>  > Secretary: Alison Thompson, ThompsonAF at Cardiff.ac.uk Telephone +44 29
> 208 74805
>  >
>  >
>  >
>  >
>
>
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