From NWChem
You are viewing a single post from the thread title above
-
Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Clicked A Few Times
Threads 2
Posts 43
|
|
| 3:52:31 PM PST - Fri, Jan 6th 2012 |
|
Unless you are generating "funny" structure from the definition of the QM region, the problem is not really in the QM/MM interface but likely to be in the QM part of the code. To narrow it down, I suggest that
1) you run pure gas phase calculation on your QM region and see if the problem persists
2) check if it is Hopper specific?
3) try default atomic guess instead of your MO data
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
