[molpro-user] {SPAM}? {SPAM}? Curium

[Peter Knowles]

This was a bug in the code that we have now fixed, associated with a  
conflict between the atomic symbol (Cm) and an internal variable (CM);  
the patch for this will become available in a week or two, after full  
testing.
In the mean time, the problem can be avoided by using the Z-matrix row  
number instead of the atomic symbol in the basis specification:
spdfg,1,ecp60mhf;c
Peter
On 4 Dec 2008, at 12:39, GOURLAOUEN Christophe wrote:

> Dear colleagues,
>
> I am using 2008.1 version on molpro. I am working on curium  
> complexes but molpro immediately stop right after having checked the  
> input file. Here are the input and the output files. Does anyone  
> know how to fix this problem?
>
> Thank you for your help!
>
> ***,eau
>  memory,120,m;
>  gprint,basis,orbitals
>  geometry={
>    Cm         0.000000000    0.000000000   -0.324627662
>    O          0.000000000    0.000000000    4.040232936
>    H1         0.000000000    1.650812548    5.300257472
>    H2         0.000000000   -1.650812548    5.300257472
>  }
>
>  basis={
>  ECP,Cm,ECP60MHF;
>  SPDFG,Cm,ECP60MHF;C;
>  spdf,o,avtz;
>  spd,h,avtz
>  }
>
>  {rhf
>  maxit,100
>  }
>
>  pop
>
>  ---
>
>  Variables initialized (599), CPU time= 0.00 sec
>  Commands  initialized (355), CPU time= 0.01 sec, 460 directives.
>  Default parameters read. Elapsed time= 0.04 sec
>  Checking input...
>  Passed
> 1
>
>
>                                          ***  PROGRAM SYSTEM MOLPRO   
> ***
>                          Copyright, University College Cardiff  
> Consultants Limited, 2004
>
>                                     Version 2008.1 linked 05 Sep  
> 2008 17:30:47
>
>
>   
> **********************************************************************************************************************************
>  LABEL *   eau
>  Linux-2.6.9-67.0.22.ELsmp/drec-ha-000386.extra.cea.fr(x86_64) 64  
> bit mpp version        DATE:   3-Dec-08         TIME: 15:31:07
>   
> **********************************************************************************************************************************
>
>  Patch level:      5
>   
> **********************************************************************************************************************************
>
>
>  Variable memory set to  120000000 words,  buffer space   230000 words
>
>  SETTING BASIS          =    USERDEF
>
>
>  Recomputing integrals since basis changed
>
>
>  Using spherical harmonics
>
>  ? Error
>  ? Non-integer zrow number: CM
>  ? The problem occurs in basis input (kerni)
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html