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Displaying 26 results for: Xiongyan21 Posts
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run ccsdt error
Started By : Yangli12
7 717 Jan 13th 9:05 pm
Xiongyan21
Running NWChem
*
Started By : Isabelleapo
4 599 Jan 12th 6:13 am
Xiongyan21
Running NWChem
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 311 Jan 8th 10:14 am
Edoapra
Running NWChem
Does NWCHEM need an additional MKL
Started By : Xiongyan21
2 390 Jan 5th 3:41 pm
Xiongyan21
Compiling NWChem
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
Started By : Tatireddy
2 424 Nov 10th 8:55 pm
Xiongyan21
Running NWChem
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 387 Oct 2nd 7:28 pm
Xiongyan21
Running NWChem
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 1396 Sep 14th 6:30 pm
Xiongyan21
NWChem functionality
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 660 Aug 20th 9:52 am
Jwkeller
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 8227 Aug 20th 5:12 am
Xiongyan21
General Topics
DFT: Convergence issue CH4
Started By : Mbarbry
4 556 Jun 25th 4:50 pm
Edoapra
Running NWChem
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
Started By : Srhhh
14 969 Jun 22nd 8:06 pm
Xiongyan21
Running NWChem
tce cuda
Started By : Faklerus
3 585 May 30th 2:49 am
Xiongyan21
Running NWChem
Dummy atoms directive in NWChem
Started By : Neo
6 1603 May 10th 10:03 pm
Neo
Running NWChem
Molecular (hyper)polarizability
Started By : Cma46
2 1011 May 4th 4:53 pm
Xiongyan21
NWChem functionality
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 777 Apr 6th 6:23 pm
Xiongyan21
Compiling NWChem
ccsd(t) problem
Started By : Miblyf
6 1114 Mar 4th 3:55 pm
Xiongyan21
Running NWChem
TCE restart on BlueGene/Q
Started By : Masterluke
10 1014 Feb 25th 6:18 pm
Xiongyan21
Running NWChem
CCSD 2emet 9 returns error
Started By : Vladimir
5 1215 Feb 22nd 7:14 pm
Xiongyan21
Running NWChem
X + COSMO
Started By : P99
3 931 Feb 20th 2:47 am
Xiongyan21
Feedback
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 900 Jan 30th 8:23 pm
Ypwang
General Topics
Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 1023 Jan 16th 3:24 pm
Amalbavera
Running NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 816 Jan 14th 1:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 643 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 1051 Jan 11th 5:34 am
Xiongyan21
Compiling NWChem
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 7089 Jan 8th 8:28 pm
Xiongyan21
Running NWChem
Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 2395 Dec 6th 5:15 am
Xiongyan21
Compiling NWChem
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