From NWChem
Viewed 652 times, With a total of 2 Posts
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| 11:39:31 AM PDT - Thu, Apr 7th 2011 |
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I 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
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 2
Posts 286
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| 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 |
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 74
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| 3:53:18 PM PDT - Mon, Apr 18th 2011 |
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Hi Arek,
Please download the latest NWChem 6.0 tar. We patched a few issues including a couple involving the Bq charges. Can you send me your input file as well ?
Best,
Niri
niri.govind@pnl.gov
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