Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3396 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5477 Dec 14th 2:51 pm
Edoapra

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there must be at least two ranks per node
Started By : Jim
4 417 Oct 15th 12:44 pm
Edoapra
Memory usage from EOM-CCSD log
Started By : Cchang
2 345 Oct 3rd 10:28 am
Cchang
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 343 Oct 2nd 8:28 pm
Xiongyan21
veiwing Molecular orbitals
Started By : Mccusker
0 312 Sep 28th 11:08 am
Mccusker
SODFT singlepoint fluctuations
Started By : Sp
1 227 Sep 18th 3:31 pm
Edoapra
restart RT-TDDFT
Started By : Mc47
1 458 Sep 13th 3:36 pm
Niri
cam-b3lyp with Grimme DFT-D3
Started By : Mdsimulationgroup
1 413 Sep 4th 12:03 pm
Edoapra
Running Large Systems
Started By : Rsiegel
0 385 Aug 23rd 11:32 am
Rsiegel
DIIS turns off after iteration 300
Started By : GenomZ
6 363 Aug 23rd 2:59 am
GenomZ
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 576 Aug 20th 10:52 am
Jwkeller
fake imaginary frequencies?
Started By : Marcof
1 390 Aug 6th 11:48 pm
Marcof
using gdb with NWChem
Started By : BobOlsen
0 303 Aug 6th 12:55 pm
BobOlsen
NMR with relativistic effects
Started By : Diego paschoal
0 332 Aug 5th 4:54 pm
Diego paschoal
BSSE with ECP
Started By : Marcel
2 381 Aug 1st 7:16 am
Marcel
integration grid in Hessian/frequencies task
Started By : Marcof
1 312 Jul 30th 9:50 am
Edoapra
Current QA test validation results
Started By : Mjf
1 386 Jul 27th 10:02 am
Edoapra
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 403 Jul 23rd 5:17 am
Sean
txs_error called
Started By : Ryan81
2 338 Jul 21st 7:06 am
Ryan81
ARMCI DASSERT fail
Started By : Pavn
2 579 Jul 18th 10:35 am
Pavn
How much memory does NWChem need?
Started By : Aja134
0 310 Jul 13th 9:11 am
Aja134
Geometry keyword
Started By : Prsv12
0 330 Jul 12th 11:56 am
Prsv12
Erratic behaviour with multi-node runs
Started By : Orestis
0 302 Jul 12th 8:35 am
Orestis
nwchem runtime difference - single node vs multi-node
Started By : Mukul92
1 291 Jul 11th 6:58 am
Mukul92
(Solved) NMR: hnd_rysnod: root not found
Started By : Raul l
2 524 Jul 3rd 8:02 am
Raul l
imaginary frequency with MP2 freq calculation
Started By : Aja134
2 376 Jul 1st 11:12 pm
Aja134

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