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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NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
2 657 Nov 10th 9:55 pm
Xiongyan21
dft raman calculation
4 592 Nov 8th 3:05 pm
Zyzhang
Segmentation fault in NWChem frequency calculation.
9 694 Nov 6th 4:42 pm
Zyzhang
mpirun nwchem on Windows Subsystem for Linux?
2 4771 Oct 26th 11:02 am
Seebol
there must be at least two ranks per node
4 825 Oct 15th 12:44 pm
Edoapra
Memory usage from EOM-CCSD log
2 629 Oct 3rd 10:28 am
Cchang
CREOMSD(T) with 1000 basis functions - recommendations
1 541 Oct 2nd 8:28 pm
Xiongyan21
veiwing Molecular orbitals
0 542 Sep 28th 11:08 am
Mccusker
SODFT singlepoint fluctuations
1 409 Sep 18th 3:31 pm
Edoapra
cam-b3lyp with Grimme DFT-D3
1 719 Sep 4th 12:03 pm
Edoapra
Running Large Systems
0 665 Aug 23rd 11:32 am
Rsiegel
DIIS turns off after iteration 300
6 675 Aug 23rd 2:59 am
GenomZ
DFT optimized failed and Bad termination exit code 255
4 982 Aug 20th 10:52 am
Jwkeller
fake imaginary frequencies?
1 746 Aug 6th 11:48 pm
Marcof
using gdb with NWChem
0 516 Aug 6th 12:55 pm
BobOlsen
NMR with relativistic effects
0 537 Aug 5th 4:54 pm
Diego paschoal
BSSE with ECP
2 675 Aug 1st 7:16 am
Marcel
integration grid in Hessian/frequencies task
1 531 Jul 30th 9:50 am
Edoapra
Current QA test validation results
1 645 Jul 27th 10:02 am
Edoapra
driver_cart_pmat error for geometry optimization of large system
1 674 Jul 23rd 5:17 am
Sean
txs_error called
2 591 Jul 21st 7:06 am
Ryan81
ARMCI DASSERT fail
2 1122 Jul 18th 10:35 am
Pavn
How much memory does NWChem need?
0 616 Jul 13th 9:11 am
Aja134
Geometry keyword
0 542 Jul 12th 11:56 am
Prsv12
Erratic behaviour with multi-node runs
0 569 Jul 12th 8:35 am
Orestis

Forum >> NWChem's corner >> Running NWChem
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