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COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 229 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 76 Sep 1st 8:42 pm
Xiongyan21
General Topics
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 92 Aug 20th 10:52 am
Jwkeller
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 7397 Aug 20th 6:12 am
Xiongyan21
General Topics
run ccsdt error
Started By : Yangli12
6 203 Aug 7th 11:23 pm
Xiongyan21
Running NWChem
DFT: Convergence issue CH4
Started By : Mbarbry
4 130 Jun 25th 5:50 pm
Edoapra
Running NWChem
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
Started By : Srhhh
14 271 Jun 22nd 9:06 pm
Xiongyan21
Running NWChem
IPCCSD
Started By : Faklerus
6 235 May 31st 5:16 am
Xiongyan21
Running NWChem
tce cuda
Started By : Faklerus
3 155 May 30th 3:49 am
Xiongyan21
Running NWChem
Dummy atoms directive in NWChem
Started By : Neo
6 248 May 10th 11:03 pm
Neo
Running NWChem
Molecular (hyper)polarizability
Started By : Cma46
2 281 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
10 638 Apr 20th 3:12 am
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 288 Apr 6th 7:23 pm
Xiongyan21
Compiling NWChem
ccsd(t) problem
Started By : Miblyf
6 511 Mar 4th 4:55 pm
Xiongyan21
Running NWChem
TCE restart on BlueGene/Q
Started By : Masterluke
10 426 Feb 25th 7:18 pm
Xiongyan21
Running NWChem
CCSD 2emet 9 returns error
Started By : Vladimir
5 782 Feb 22nd 8:14 pm
Xiongyan21
Running NWChem
X + COSMO
Started By : P99
3 283 Feb 20th 3:47 am
Xiongyan21
Feedback
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 359 Jan 30th 9:23 pm
Ypwang
General Topics
Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 435 Jan 16th 4:24 pm
Amalbavera
Running NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 343 Jan 14th 2:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 221 Jan 11th 11:53 pm
Xiongyan21
Running NWChem
An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10
Started By : Xiongyan21
1 366 Jan 11th 6:34 am
Xiongyan21
Compiling NWChem
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 4170 Jan 8th 9:28 pm
Xiongyan21
Running NWChem
Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 753 Dec 6th 6:15 am
Xiongyan21
Compiling NWChem
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 1642 Dec 3rd 4:06 pm
Edoapra
General Topics
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