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Displaying 6 results for: Adampelzer Topics
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swapping alphas with betas
Started By : Adampelzer
2 308 Nov 27th 7:35 pm
Adampelzer
Running NWChem
Initial geometries for Nudged Elastic Band
Started By : Adampelzer
0 526 Apr 11th 8:51 pm
Adampelzer
Running NWChem
"autosym failed..."
Started By : Adampelzer
6 1003 Feb 18th 7:17 pm
Adampelzer
Running NWChem
Strange results with m06-2x...
Started By : Adampelzer
9 1387 Nov 19th 10:01 am
Huub
Running NWChem
constrained minimizations (bond length scans)
Started By : Adampelzer
1 956 Nov 16th 11:42 am
Huub
Running NWChem
using old KS orbitals/densities from previous calculations
Started By : Adampelzer
3 1293 Dec 2nd 4:27 pm
Bert
Running NWChem

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