Running NWChem

Announcement's	Replies	Views	Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups	0	1715	Jun 18th 5:01 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload	0	13620	Dec 14th 2:51 pm Edoapra

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Thread Title	Replies	Views	Last Action
cam-b3lyp with Grimme DFT-D3	1	718	Sep 4th 12:03 pm Edoapra
Running Large Systems	0	664	Aug 23rd 11:32 am Rsiegel
DIIS turns off after iteration 300	6	674	Aug 23rd 2:59 am GenomZ
DFT optimized failed and Bad termination exit code 255	4	981	Aug 20th 10:52 am Jwkeller
fake imaginary frequencies?	1	745	Aug 6th 11:48 pm Marcof
using gdb with NWChem	0	515	Aug 6th 12:55 pm BobOlsen
NMR with relativistic effects	0	536	Aug 5th 4:54 pm Diego paschoal
BSSE with ECP	2	674	Aug 1st 7:16 am Marcel
integration grid in Hessian/frequencies task	1	530	Jul 30th 9:50 am Edoapra
Current QA test validation results	1	644	Jul 27th 10:02 am Edoapra
driver_cart_pmat error for geometry optimization of large system	1	673	Jul 23rd 5:17 am Sean
txs_error called	2	590	Jul 21st 7:06 am Ryan81
ARMCI DASSERT fail	2	1121	Jul 18th 10:35 am Pavn
How much memory does NWChem need?	0	615	Jul 13th 9:11 am Aja134
Geometry keyword	0	541	Jul 12th 11:56 am Prsv12
Erratic behaviour with multi-node runs	0	568	Jul 12th 8:35 am Orestis
nwchem runtime difference - single node vs multi-node	1	483	Jul 11th 6:58 am Mukul92
(Solved) NMR: hnd_rysnod: root not found	2	821	Jul 3rd 8:02 am Raul l
imaginary frequency with MP2 freq calculation	2	632	Jul 1st 11:12 pm Aja134
(Solved) H2O PBE J-coupling incorrect	2	630	Jun 25th 7:16 pm Raul l
DFT: Convergence issue CH4	4	771	Jun 25th 5:50 pm Edoapra
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue	14	1322	Jun 22nd 9:06 pm Xiongyan21
About the calculation1	3	672	Jun 13th 11:10 am Edoapra
tce cuda	3	931	May 30th 3:49 am Xiongyan21
projecting vectors with SODFT	2	623	May 25th 1:56 am Lixpas
Dummy atoms directive in NWChem	6	2067	May 10th 11:03 pm Neo

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