[molpro-user] including point charge file error

[bo li]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20070927/702345a7/attachment.html>