| 2:33:17 PM PDT - Thu, Apr 7th 2011 |
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It is not the issue that it cannot do more centers, just not more types of centers. I assume you gave each point charge a different name, like bqCl, bqO, bqO1, bqO2, etc. If they are point charges, simply do something like bqH for all of them, do not associate a basis set with it and give them a charge. We have an alternative approach available, defining a bq block separately from the geometry. This should be available in our upcoming development release.
Bert
Quote: Apr 7th 6:39 pmI would like to include circa 2000 point charges in my calculations, but nwchem quits with a message
momint0: maxbqtype too small 21
if the number of bq centers is larger than 20. Is there a way to increase the number of bq centers?
Arek |