[molpro-user] including point charge file error

[Peter Knowles]

Doing what I interpret as your intentions, I encounter no problem  
with Molpro 2006.1 (your geometry is wrong, but that's another  
story). It will certainly find the file pc in the directory from  
which you issue the molpro command; this may or may not be the same  
directory as your input file, and that of course is up to you.
Peter Knowles
On 27 Sep 2007, at 09:50, bo li wrote:

> Hello,
>
>     I am trying to use the lattice of point charge function in  
> molpro2006.1, but it seems molpro can't find my external file  
> contain the point charges.
>
>    This is my input file,
>
>           ***,ttest-dir
>  memory,100,m
>  geomtyp=xyz,
>  geometry={
>  nosym
>  noorient
>   13
>   test
>  Cl,,                -2.84865000,    0.00000000,    0.00000000,
>  Cl,,                 2.84865000,    0.00000000,    0.00000000 ,
>  Cl,,                0.00000000,    2.84865000,    0.00000000,
>  Cl,,                 0.00000000,   -2.84865000,    0.00000000,
>  Cl,,                 0.00000000,    0.00000000,    2.84865000,
>  Na,,                 0.00000000,    0.00000000,    0.00000000,
>  Na,,                -2.84865000,    0.00000000,    2.84865000,
>  Na,,                 2.84865000,    0.00000000,    2.84865000,
>  Na,,                 0.00000000,    2.84865000 ,    2.84865000,
>  Na,,                 0.00000000,   -2.84865000,    2.84865000,
>  H,,                  1.62170000,    0.51600000,   -1.99960000,
>  H,,                  0.52050000,    1.60950000,   -2.01240000,
>  O,,                  0.66950000,    0.65620000,   -2.20560000,
> }
> lattice,infile=pc
> basis=cc-pvtz
> hf
>
>
> Error information
>
>
>
>                                          ***  PROGRAM SYSTEM  
> MOLPRO  ***
>                          Copyright, University College Cardiff  
> Consultants Limited, 2004
>
>                                     Version 2006.1 linked 26 Jan  
> 2007 17:43:34
>
>
>   
> ********************************************************************** 
> ****************************
> ********************************
>  LABEL *   ttest-dir
>  Linux-2.6.5-7.191-smp/compute-1-22(x86_64) 64 bit mpp version  
> (acml)                    DATE:  26-
> Sep-07         TIME: 16:37:19
>   
> ********************************************************************** 
> ****************************
> ********************************
>
>  Patch level:      56
>   
> ********************************************************************** 
> ****************************
> ********************************
>  SETTING GEOMTYP        =    XYZ
>
>  Variable memory set to  100000000 words,  buffer space   230000 words
>
>
>  File ./pc not found
>  ? Error
>  ? Include error
>  ? The problem occurs in read_lattice
>
>  GA ERROR fehler on processor   0
>
>  GA_DESTROY IHANDLE=    -1000  CURRENT GAMEM=         0  MAX  
> GAMEM=         0
>
>
> And I do put pc file in the same directory with my molpro input file,
>
> Anyone could help me?  Thanks in advance!
>
> best wishes,
> Bo Li

--
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


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