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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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