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
tce cuda	3	932	May 30th 3:49 am Xiongyan21
projecting vectors with SODFT	2	624	May 25th 1:56 am Lixpas
Dummy atoms directive in NWChem	6	2068	May 10th 11:03 pm Neo
print ci coefficients	0	555	May 10th 9:12 am Rhallduc
constraints slab fix atom 173 174:698 NW ver 6.6	2	788	May 5th 5:44 am Marcel
PDOS calculation with nwchem	0	676	May 1st 1:51 am Ghoshnaren13
Optimized geometry is different from G09 or Quantum espresso.	1	792	May 1st 1:48 am Ghoshnaren13
Atoms Are Too Close, Please Check your Geometry Input	7	1614	Apr 26th 5:10 am Sean
tce CCSD(t) calculation 6DTS error	1	640	Apr 23rd 3:58 pm Karol
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi	0	611	Apr 6th 9:05 pm Xiongyan21
Classical MD prepare not finding default force-field directories?	0	536	Apr 5th 9:44 am Smithmd
sample qmd input from nwchem official page does not work	3	906	Apr 3rd 10:01 am Edoapra
Problems running NWChem 6.5	2	830	Apr 2nd 7:07 am Giaccai
Compiling/Running NWChem 6.8.1 over Intel Omni-Path and NVidia P100 offload	0	29629	Apr 1st 1:29 am Jskennyu
Incorrect Orbital Plot	1	909	Mar 23rd 11:40 pm Yzhang
theory not specified dplot	2	1208	Mar 22nd 10:18 am Ac287
PBC geometry definition	0	726	Mar 21st 8:26 am Augolotti
Is it possible to add pressure in qmd simulation?	0	621	Mar 15th 8:04 pm Liuwanqi
Trouble with negative frequencies	14	2498	Mar 14th 3:01 am Sparks
TCE - DIIS	0	738	Mar 9th 11:16 am Masterluke
Using python within nwchem to scan the geometry	6	2454	Mar 8th 2:46 am Rpsahu151
Cannot allocate memory	2	1021	Mar 7th 10:53 am Kyle
ccsd(t) problem	6	1575	Mar 4th 4:55 pm Xiongyan21
TDDFT QMD with initial coordinates and velocities from different software	4	1128	Feb 28th 6:50 pm Edoapra
TCE restart on BlueGene/Q	10	1305	Feb 25th 7:18 pm Xiongyan21

Forum >> NWChem's corner >> Running NWChem

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