[molpro-user] Optimization with a Ghost atom

[Shachar Klaiman]

Dear Molpro users and Developers,

I would like to perform an optimization with a ghost atom. For the sake of
simplicity I use the HF method. When I first run HF everything is fine but
when it starts optg the next scf computation takes the first real atom and
makes it into the ghost atom while the previous Ghost atom doesn't appear
at all.

I am currently using an xyz input if that matters.

I would appreciate any advice.

Best,
Shachar

just to make it clear this is the atom list in the first HF calculation
from the output:

 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       0.00    0.000000000    0.000000000    0.000000000
   2  C       6.00    1.062536312    0.000000000   -0.018500419
   3  C       6.00   -1.062536312    0.000000000   -0.018122474
   4  C       6.00   -1.351626615    0.000000000    2.874519110
   5  C       6.00    1.351702205    0.000000000    2.874481316
   6  H       1.00   -2.851067609    0.000000000    4.231059014
   7  H       1.00    2.851180993    0.000000000    4.230964527
   8  N       7.00    1.311432141    0.000000000   -2.746660240
   9  N       7.00   -1.311507730    0.000000000   -2.746622446


This is the atom list from the log file:

 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  C       0.00    1.336645576    0.000000000   -0.046576105
   2  C       6.00   -1.336503721    0.000000000   -0.024356967
   3  C       6.00   -1.365871516    0.000000000    2.901049956
   4  C       6.00    1.477434037    0.000000000    2.968987884
   5  H       1.00   -2.841430449    0.000000000    4.232355913
   6  H       1.00    2.722510242    0.000000000    4.135894813
   7  N       7.00    1.308567405    0.000000000   -2.742193010
   8  N       7.00   -1.301238189    0.000000000   -2.744044094
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20131014/ed51dcde/attachment.html>