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SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
Started By : Chiensh
7 299 Apr 7th 9:44 pm
Chiensh
Running NWChem
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
Started By : Hiromasa
9 1092 Mar 20th 9:34 pm
Jhammond
General Topics
Error in ccsd_t after compiling
Started By : MarcelB
3 346 Jan 8th 3:13 pm
Jhammond
Compiling NWChem
-lcc_dynamic missing on latest Mac
Started By : Jhammond
4 466 Sep 22nd 12:10 pm
Jhammond
Compiling NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 8006 Sep 21st 3:36 pm
Jhammond
Compiling NWChem
running ccsd(t) yields ccsd_t communication error
Started By : Fulvio.ciriaco
3 614 Sep 21st 3:18 pm
Jhammond
Running NWChem
restart tce ccsd(t) geometry optimization
Started By : Tranvantan
1 579 Sep 21st 3:16 pm
Jhammond
Running NWChem
NWChem 6.6 Compiling on Cray: FTN Recursive Include Error
Started By : Pyswagoras
3 490 Sep 21st 3:13 pm
Jhammond
Compiling NWChem
NWCHEM 6-6 on Mageia 5
Started By : Alfcanova
1 351 Sep 21st 3:07 pm
Jhammond
Compiling NWChem
2emet and initial wf from DFT
Started By : Obm
2 344 Sep 21st 2:58 pm
Jhammond
Running NWChem
NWChem suddenly started to crash with SIGSEGV.
Started By : Douraku
3 892 Sep 21st 2:54 pm
Jhammond
Running NWChem
"ccsd_t: MA error sgl"
Started By : Chiensh
6 411 Sep 21st 2:36 pm
Jhammond
Running NWChem
Static electric fields
Started By : Cgladue
1 467 Sep 2nd 8:57 am
Cgladue
General Topics
Need help for MP2 calculation
Started By : Sujala
3 883 Jul 11th 10:14 am
Sujala
Feedback
SCS-CCSD is bogus on restart
Started By : Jhammond
2 588 Jan 25th 2:54 pm
Jhammond
General Topics
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 2831 Dec 5th 8:28 pm
Xiongyan21
Running NWChem
many TCE methods broken with 2eorb
Started By : Mernst
4 926 Dec 3rd 6:44 am
Jhammond
Running NWChem
H2 @ direct CCSD(T)/6-31G* fails
Started By : Drhaney
5 1346 Nov 29th 11:30 am
Drhaney
Feedback
hashv2: key not found with TCE and MP4
Started By : Mernst
1 975 Nov 28th 11:43 pm
Jhammond
Running NWChem
bug: 2eorb used to work with MBPT, now crashes
Started By : Mernst
1 981 Nov 28th 11:40 pm
Jhammond
General Topics
Restarting CCSDT?
Started By : Louisgb
2 649 Nov 28th 11:29 pm
Jhammond
NWChem functionality
Accessing electron density from dplot via python
Started By : Mjw99
10 1899 Nov 26th 4:50 am
Mjw99
General Topics
nwmolden.F
Started By : Vladimir
2 891 Sep 8th 3:17 pm
Jhammond
NWChem functionality
Rotation Entropy for non-Abelian point group sym and CC-methods.
Started By : Vladimir
5 1997 Jul 15th 9:28 pm
Vladimir
NWChem functionality
armci undefined symbols building 6.5 on OS X 10.10.2
Started By : Mernst
3 1296 Jul 15th 5:55 pm
Mernst
Compiling NWChem
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