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NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
Started By : Tatireddy
2 67 Nov 10th 8:55 pm
Xiongyan21
Running NWChem
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 84 Oct 2nd 7:28 pm
Xiongyan21
Running NWChem
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 335 Sep 14th 6:30 pm
Xiongyan21
NWChem functionality
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018
1 170 Aug 30th 4:34 am
Jtrkiller2018
General Topics
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 188 Aug 20th 9:52 am
Jwkeller
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 7585 Aug 20th 5:12 am
Xiongyan21
General Topics
run ccsdt error
Started By : Yangli12
6 282 Aug 7th 10:23 pm
Xiongyan21
Running NWChem
DFT: Convergence issue CH4
Started By : Mbarbry
4 189 Jun 25th 4:50 pm
Edoapra
Running NWChem
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
Started By : Srhhh
14 382 Jun 22nd 8:06 pm
Xiongyan21
Running NWChem
IPCCSD
Started By : Faklerus
6 302 May 31st 4:16 am
Xiongyan21
Running NWChem
tce cuda
Started By : Faklerus
3 222 May 30th 2:49 am
Xiongyan21
Running NWChem
Dummy atoms directive in NWChem
Started By : Neo
6 350 May 10th 10:03 pm
Neo
Running NWChem
Molecular (hyper)polarizability
Started By : Cma46
2 382 May 4th 4:53 pm
Xiongyan21
NWChem functionality
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
10 758 Apr 20th 2:12 am
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 368 Apr 6th 6:23 pm
Xiongyan21
Compiling NWChem
ccsd(t) problem
Started By : Miblyf
6 593 Mar 4th 3:55 pm
Xiongyan21
Running NWChem
TCE restart on BlueGene/Q
Started By : Masterluke
10 557 Feb 25th 6:18 pm
Xiongyan21
Running NWChem
CCSD 2emet 9 returns error
Started By : Vladimir
5 850 Feb 22nd 7:14 pm
Xiongyan21
Running NWChem
X + COSMO
Started By : P99
3 374 Feb 20th 2:47 am
Xiongyan21
Feedback
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 452 Jan 30th 8:23 pm
Ypwang
General Topics
Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 529 Jan 16th 3:24 pm
Amalbavera
Running NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 420 Jan 14th 1:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 272 Jan 11th 10:53 pm
Xiongyan21
Running NWChem
An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10
Started By : Xiongyan21
1 450 Jan 11th 5:34 am
Xiongyan21
Compiling NWChem
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 4624 Jan 8th 8:28 pm
Xiongyan21
Running NWChem
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