Dear all,

I have tried to perform some calculations with the MODEL SAOP option.
Although in my inputs all the fragments were all-electron I always had
error messages. So I have tried with a single atom (But the problem
still remains). Here it is the input:

PROG=$ADFBIN/adf

$PROG -n 1 <<EOF >adf.res1
  create F file=$ADFRESOURCES/TZP/F
EOF

mv TAPE21 $ADF/tests/t21.f

$PROG -n 1 <<EOF>atomo.res
 title Fluorine
  
 atoms
 1. F 0 0 0
 end
    
 fragments
 F t21.f
 end

 [...]

 xc
 model saop
 end
 
endinput

EOF

And Here it is the logfile:

[...]
<Nov10-2003> <21:16:17> Core orb. en. with MODEL xc pot not implemented
[...]
<Nov10-2003> <21:16:17> NORMAL TERMINATION
<Nov10-2003> <21:16:18> END

Do you know anything about this?

Than you.
Received on 2003-11-13 15:51:27