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

[Peter Knowles]

Dear Rodrigo,
We have fixed the bug already, but it will take a few days before the tarball shows. If you are desperate to get this now, here is the patch.
Best regards,
Peter 
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On 31 Jan 2012, at 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
> > > _______________________________________________
> > > Molpro-user mailing list
> > > 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
> > 
> > 
> > 
> >

--
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