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NWChem 6.6: MA fatal error: MA_sizeof: invalid datatype (macOS)
Started By : Den59
13 963 Dec 27th 9:02 pm
Jhammond
Compiling NWChem
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
Started By : Chiensh
7 417 Apr 7th 8:44 pm
Chiensh
Running NWChem
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
Started By : Hiromasa
9 1240 Mar 20th 8:34 pm
Jhammond
General Topics
Error in ccsd_t after compiling
Started By : MarcelB
3 419 Jan 8th 2:13 pm
Jhammond
Compiling NWChem
-lcc_dynamic missing on latest Mac
Started By : Jhammond
4 552 Sep 22nd 11:10 am
Jhammond
Compiling NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 8790 Sep 21st 2:36 pm
Jhammond
Compiling NWChem
running ccsd(t) yields ccsd_t communication error
Started By : Fulvio.ciriaco
3 677 Sep 21st 2:18 pm
Jhammond
Running NWChem
restart tce ccsd(t) geometry optimization
Started By : Tranvantan
1 686 Sep 21st 2:16 pm
Jhammond
Running NWChem
NWChem 6.6 Compiling on Cray: FTN Recursive Include Error
Started By : Pyswagoras
3 550 Sep 21st 2:13 pm
Jhammond
Compiling NWChem
NWCHEM 6-6 on Mageia 5
Started By : Alfcanova
1 459 Sep 21st 2:07 pm
Jhammond
Compiling NWChem
2emet and initial wf from DFT
Started By : Obm
2 429 Sep 21st 1:58 pm
Jhammond
Running NWChem
NWChem suddenly started to crash with SIGSEGV.
Started By : Douraku
3 1002 Sep 21st 1:54 pm
Jhammond
Running NWChem
"ccsd_t: MA error sgl"
Started By : Chiensh
6 500 Sep 21st 1:36 pm
Jhammond
Running NWChem
Static electric fields
Started By : Cgladue
1 559 Sep 2nd 7:57 am
Cgladue
General Topics
Need help for MP2 calculation
Started By : Sujala
3 1003 Jul 11th 9:14 am
Sujala
Feedback
SCS-CCSD is bogus on restart
Started By : Jhammond
2 644 Jan 25th 1:54 pm
Jhammond
General Topics
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 3322 Dec 5th 7:28 pm
Xiongyan21
Running NWChem
many TCE methods broken with 2eorb
Started By : Mernst
4 1041 Dec 3rd 5:44 am
Jhammond
Running NWChem
H2 @ direct CCSD(T)/6-31G* fails
Started By : Drhaney
5 1482 Nov 29th 10:30 am
Drhaney
Feedback
hashv2: key not found with TCE and MP4
Started By : Mernst
1 1098 Nov 28th 10:43 pm
Jhammond
Running NWChem
bug: 2eorb used to work with MBPT, now crashes
Started By : Mernst
1 1053 Nov 28th 10:40 pm
Jhammond
General Topics
Restarting CCSDT?
Started By : Louisgb
2 729 Nov 28th 10:29 pm
Jhammond
NWChem functionality
Accessing electron density from dplot via python
Started By : Mjw99
10 1978 Nov 26th 3:50 am
Mjw99
General Topics
nwmolden.F
Started By : Vladimir
2 1017 Sep 8th 2:17 pm
Jhammond
NWChem functionality
Rotation Entropy for non-Abelian point group sym and CC-methods.
Started By : Vladimir
5 2106 Jul 15th 8:28 pm
Vladimir
NWChem functionality
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