Running NWChem

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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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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

Forum >> NWChem's corner >> Running NWChem
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