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

[ro cha]

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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