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Displaying 25 results for: Xiongyan21 Posts
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IPCCSD
Started By : Faklerus
6 118 May 31st 5:16 am
Xiongyan21
Running NWChem
tce cuda
Started By : Faklerus
3 59 May 30th 3:49 am
Xiongyan21
Running NWChem
Dummy atoms directive in NWChem
Started By : Neo
6 127 May 10th 11:03 pm
Neo
Running NWChem
Molecular (hyper)polarizability
Started By : Cma46
2 160 May 4th 5:53 pm
Xiongyan21
NWChem functionality
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
2 119 May 4th 12:25 am
Xiongyan21
NWChem functionality
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
10 450 Apr 20th 3:12 am
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 176 Apr 6th 7:23 pm
Xiongyan21
Compiling NWChem
ccsd(t) problem
Started By : Miblyf
6 388 Mar 4th 4:55 pm
Xiongyan21
Running NWChem
TCE restart on BlueGene/Q
Started By : Masterluke
10 295 Feb 25th 7:18 pm
Xiongyan21
Running NWChem
CCSD 2emet 9 returns error
Started By : Vladimir
5 700 Feb 22nd 8:14 pm
Xiongyan21
Running NWChem
X + COSMO
Started By : P99
3 187 Feb 20th 3:47 am
Xiongyan21
Feedback
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 269 Jan 30th 9:23 pm
Ypwang
General Topics
Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 310 Jan 16th 4:24 pm
Amalbavera
Running NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 238 Jan 14th 2:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 145 Jan 11th 11:53 pm
Xiongyan21
Running NWChem
An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10
Started By : Xiongyan21
1 254 Jan 11th 6:34 am
Xiongyan21
Compiling NWChem
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 3642 Jan 8th 9:28 pm
Xiongyan21
Running NWChem
Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 523 Dec 6th 6:15 am
Xiongyan21
Compiling NWChem
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 1310 Dec 3rd 4:06 pm
Edoapra
General Topics
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC
Started By : Xiongyan21
12 725 Nov 21st 9:47 pm
Xiongyan21
Compiling NWChem
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 646 Nov 21st 7:32 am
Xiongyan21
Running NWChem
Tips for black box scf convergence
Started By : Jhs5rjs
3 1744 May 21st 8:56 am
Xiongyan21
Running NWChem
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 709 Feb 11th 9:50 pm
Xiongyan21
Running NWChem
Cannot get RODFT calculations to run.
Started By : Ashaw
3 487 Feb 11th 7:31 am
Xiongyan21
Running NWChem
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 6525 Feb 2nd 8:59 am
Xiongyan21
NWChem functionality
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