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From NWChem
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 cluster
1
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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