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Displaying 25 results for: Neo Topics

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Thread Title	Replies	Views	Last Action	Forum
Dummy atoms directive in NWChem Started By : Neo	6	1607	May 10th 10:03 pm Neo	Running NWChem
DFT with dummy atoms(no charge) Started By : Neo	0	628	May 3rd 4:47 am Neo	General Topics
Singularity in Pulay matrix - what does this error means ? Started By : Neo	3	858	Dec 23rd 6:34 am Sean	General Topics
Program received signal SIGSEGV Started By : Neo	0	1035	Dec 22nd 11:24 pm Neo	Running NWChem
nwchem-6.6 compilation error from source Started By : Neo	6	1365	Sep 21st 2:22 am Neo	Compiling NWChem
why nwchem_6.0 crashes in parallel run Started By : Neo	2	991	Sep 14th 8:05 pm Neo	Compiling NWChem
how to fix cookie missing error-nwchem_6.0 Started By : Neo	0	1101	Sep 1st 11:45 pm Neo	Running NWChem
running Nwchem in parallel Started By : Neo	4	1524	Jul 27th 8:55 am Neo	Running NWChem
dft directive help required Started By : Neo	0	921	Jul 13th 4:54 am Neo	General Topics
unknown SCFTYPE error Started By : Neo	1	1262	Apr 14th 11:38 am Edoapra	General Topics
convergence fails during mp2 calculations Started By : Neo	2	1307	Apr 10th 10:10 pm Neo	General Topics
open shell mp2 directive Started By : Neo	3	1291	Oct 13th 12:46 pm Edoapra	Running NWChem
Nature of energy obtained from BSSE calcuations. Started By : Neo	0	1121	Jul 26th 8:21 pm Neo	General Topics
difference between dft energy and dft optimize Started By : Neo	1	1262	Jun 16th 7:43 am Sean	General Topics
Nwchem suspends after running for few hours !! Started By : Neo	0	960	May 25th 11:07 pm Neo	Running NWChem
dependency of convergence on grid size Started By : Neo	0	913	May 21st 9:54 pm Neo	Running NWChem
mp2 interaction energy Started By : Neo	0	952	Apr 14th 4:25 am Neo	Running NWChem
potential energy of interaction using DFT !! Started By : Neo	4	1887	Mar 4th 9:45 pm Neo	Running NWChem
BSSE calculation query Started By : Neo	0	1969	Jan 15th 11:07 am Neo	NWChem functionality
BSSE energy in presence of other atoms nearby... Started By : Neo	0	1864	Jan 15th 3:23 am Neo	General Topics
BSSE energy coming too high !! Started By : Neo	0	1238	Dec 24th 4:44 am Neo	Running NWChem
bas_tag_lib: tag does not refer to an atom Started By : Neo	4	1769	Dec 10th 7:59 am Neo	Running NWChem
multiplicity problem in open-shell dft Started By : Neo	5	3949	Dec 2nd 5:51 am Neo	Running NWChem
choice of basis set for amino acid Started By : Neo	0	1027	Nov 3rd 4:53 am Neo	General Topics
Having Issue Compiling Nwchem 6.3 Started By : Neo	9	2457	Sep 13th 5:58 am Edoapra	Compiling NWChem
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