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