| 4:01:52 AM PDT - Fri, May 4th 2012 |
|
two more curiosities
|
Dear Niri,
Thanks very much for the reply. It was very helpful and worked just fine. One question: it seems that the summed up charge of the PCs does not get added to the total charge of the system. Is that correct? i.e. my point charges add up to a total charge of -42, while my cluster has a charge of +42. Adding those together gives and overall neutral system. However, when the PCs are loaded in a separate file, the total electron count is incorrect if I set the "charge" tag to be 0 (charge of cluster + PCs). It is corrected when I set the charge tag to be +42 (the charge of just the cluster).
One more curiosity: is this in any way implemented in NWchem version 5.1 too?
Best regards,
Dalal
|