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Displaying 25 results for: Xiongyan21 Posts
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CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 51 Oct 2nd 8:28 pm
Xiongyan21
Running NWChem
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 281 Sep 14th 7:30 pm
Xiongyan21
NWChem functionality
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018
1 127 Aug 30th 5:34 am
Jtrkiller2018
General Topics
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 119 Aug 20th 10:52 am
Jwkeller
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 7463 Aug 20th 6:12 am
Xiongyan21
General Topics
run ccsdt error
Started By : Yangli12
6 231 Aug 7th 11:23 pm
Xiongyan21
Running NWChem
DFT: Convergence issue CH4
Started By : Mbarbry
4 156 Jun 25th 5:50 pm
Edoapra
Running NWChem
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
Started By : Srhhh
14 323 Jun 22nd 9:06 pm
Xiongyan21
Running NWChem
IPCCSD
Started By : Faklerus
6 261 May 31st 5:16 am
Xiongyan21
Running NWChem
tce cuda
Started By : Faklerus
3 180 May 30th 3:49 am
Xiongyan21
Running NWChem
Dummy atoms directive in NWChem
Started By : Neo
6 300 May 10th 11:03 pm
Neo
Running NWChem
Molecular (hyper)polarizability
Started By : Cma46
2 320 May 4th 5:53 pm
Xiongyan21
NWChem functionality
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
10 677 Apr 20th 3:12 am
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 325 Apr 6th 7:23 pm
Xiongyan21
Compiling NWChem
ccsd(t) problem
Started By : Miblyf
6 534 Mar 4th 4:55 pm
Xiongyan21
Running NWChem
TCE restart on BlueGene/Q
Started By : Masterluke
10 477 Feb 25th 7:18 pm
Xiongyan21
Running NWChem
CCSD 2emet 9 returns error
Started By : Vladimir
5 808 Feb 22nd 8:14 pm
Xiongyan21
Running NWChem
X + COSMO
Started By : P99
3 319 Feb 20th 3:47 am
Xiongyan21
Feedback
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 387 Jan 30th 9:23 pm
Ypwang
General Topics
Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 468 Jan 16th 4:24 pm
Amalbavera
Running NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 372 Jan 14th 2:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 240 Jan 11th 11:53 pm
Xiongyan21
Running NWChem
An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10
Started By : Xiongyan21
1 397 Jan 11th 6:34 am
Xiongyan21
Compiling NWChem
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 4321 Jan 8th 9:28 pm
Xiongyan21
Running NWChem
Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 807 Dec 6th 6:15 am
Xiongyan21
Compiling NWChem
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