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Displaying 25 results for: Xiongyan21 Posts
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An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134
1 470 Feb 6th 1:58 am
Xiongyan21
Running NWChem
IPCCSD
Started By : Faklerus
8 873 Jan 29th 6:18 pm
Xiongyan21
Running NWChem
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 570 Jan 18th 8:53 am
Xiongyan21
Running NWChem
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
3 2168 Jan 14th 1:47 am
Dkumar.rav
Running NWChem
run ccsdt error
Started By : Yangli12
7 835 Jan 13th 10:05 pm
Xiongyan21
Running NWChem
*
Started By : Isabelleapo
4 684 Jan 12th 7:13 am
Xiongyan21
Running NWChem
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 402 Jan 8th 11:14 am
Edoapra
Running NWChem
Does NWCHEM need an additional MKL
Started By : Xiongyan21
2 498 Jan 5th 4:41 pm
Xiongyan21
Compiling NWChem
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
Started By : Tatireddy
2 517 Nov 10th 9:55 pm
Xiongyan21
Running NWChem
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 443 Oct 2nd 8:28 pm
Xiongyan21
Running NWChem
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 1521 Sep 14th 7:30 pm
Xiongyan21
NWChem functionality
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 801 Aug 20th 10:52 am
Jwkeller
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 8418 Aug 20th 6:12 am
Xiongyan21
General Topics
DFT: Convergence issue CH4
Started By : Mbarbry
4 636 Jun 25th 5:50 pm
Edoapra
Running NWChem
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
Started By : Srhhh
14 1135 Jun 22nd 9:06 pm
Xiongyan21
Running NWChem
tce cuda
Started By : Faklerus
3 730 May 30th 3:49 am
Xiongyan21
Running NWChem
Dummy atoms directive in NWChem
Started By : Neo
6 1829 May 10th 11:03 pm
Neo
Running NWChem
Molecular (hyper)polarizability
Started By : Cma46
2 1215 May 4th 5:53 pm
Xiongyan21
NWChem functionality
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 879 Apr 6th 7:23 pm
Xiongyan21
Compiling NWChem
ccsd(t) problem
Started By : Miblyf
6 1290 Mar 4th 4:55 pm
Xiongyan21
Running NWChem
TCE restart on BlueGene/Q
Started By : Masterluke
10 1126 Feb 25th 7:18 pm
Xiongyan21
Running NWChem
CCSD 2emet 9 returns error
Started By : Vladimir
5 1316 Feb 22nd 8:14 pm
Xiongyan21
Running NWChem
X + COSMO
Started By : P99
3 1115 Feb 20th 3:47 am
Xiongyan21
Feedback
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 1008 Jan 30th 9:23 pm
Ypwang
General Topics
Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 1153 Jan 16th 4:24 pm
Amalbavera
Running NWChem
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