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converged movecs and number of parallel processes
Started By : Zyzhang
2 293 Nov 9th 7:38 pm
Edoapra
Running NWChem
Bug during b3lyp optimization
Started By : Rintontin
13 507 Nov 8th 6:00 pm
Edoapra
Running NWChem
Docker container for nwchem.
Started By : Vladimir
2 508 Oct 28th 12:41 am
Vladimir
Running NWChem
Basis set references in the BSE
Started By : Kipeters
1 443 Oct 24th 3:29 pm
Edoapra
General BSE Topics
ZORA & Memory/Hard Disk Space Problems
Started By : Wtransue
1 401 Oct 24th 2:46 pm
Edoapra
General Topics
B3LYP-D3(BJ) support for X atoms
Started By : Statics
2 668 Oct 18th 10:32 am
Statics
Running NWChem
redundant cc-pVDZ-DK3 basis sets for lanthanides
Started By : Kipeters
1 352 Oct 14th 3:40 pm
Edoapra
General BSE Topics
vrange nnbf - Out of memory events?
Started By : ClickChemist
4 530 Sep 22nd 12:13 pm
ClickChemist
Running NWChem
-lcc_dynamic missing on latest Mac
Started By : Jhammond
4 465 Sep 22nd 12:10 pm
Jhammond
Compiling NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 7996 Sep 21st 3:36 pm
Jhammond
Compiling NWChem
running ccsd(t) yields ccsd_t communication error
Started By : Fulvio.ciriaco
3 613 Sep 21st 3:18 pm
Jhammond
Running NWChem
NWChem 6.6 Compiling on Cray: FTN Recursive Include Error
Started By : Pyswagoras
3 486 Sep 21st 3:13 pm
Jhammond
Compiling NWChem
nwchem-6.6 compilation error from source
Started By : Neo
6 501 Sep 21st 3:22 am
Neo
Compiling NWChem
why nwchem_6.0 crashes in parallel run
Started By : Neo
2 378 Sep 14th 9:05 pm
Neo
Compiling NWChem
NWChem seg fault crashes on Centos 7.2
Started By : Deej
10 979 Sep 1st 5:46 pm
Jdmoore2004
Compiling NWChem
Access DFT solution coefficients for LCAO from python
Started By : Den59
9 537 Aug 29th 1:34 pm
Den59
General Topics
"rtdb_open old failed" on BG/Q when old rtdb file exists
Started By : Buchwj
2 342 Aug 26th 2:05 pm
Edoapra
Running NWChem
NWChem 6.3 library containing MPI_Init no
Started By : Andrew
4 423 Aug 25th 9:28 am
Edoapra
Compiling NWChem
NWChem 6.6: MA fatal error: MA_sizeof: invalid datatype (macOS)
Started By : Den59
12 760 Aug 24th 2:05 pm
Den59
Compiling NWChem
use maintenance versions (6.6.1, 6.6.2) for critical patches
Started By : Den59
1 606 Aug 24th 1:52 pm
Den59
Feedback
NWChem 6.6: util_getppn.patch is already partly applied
Started By : Den59
1 389 Aug 23rd 9:02 am
Edoapra
Compiling NWChem
"shm_create" problem running on parallel nodes
Started By : Maxjr
10 424 Aug 16th 6:29 am
Maxjr
Running NWChem
Error in IR calculation
Started By : Satvinder singh
1 312 Aug 11th 9:44 am
Edoapra
Running NWChem
NWChem 6.6 for BlueGene/Q
Started By : Chiensh
15 1419 Aug 10th 10:49 pm
Buchwj
Compiling NWChem
NWChem 6.6 compilation fails on mac
Started By : Nevensky
5 484 Aug 8th 4:45 pm
Edoapra
Compiling NWChem
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