Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Restart freq numerical
 2 458 Dec 4th 5:56 am
LarryVir
PSPW Car-Parrinello Recentering Starting Geometery
 2 556 Nov 28th 6:36 am
Mdsimulationgroup
NWPW Missing Library File
 2 557 Nov 27th 12:25 pm
Ryan81
NWPW Lattice Units?
 1 515 Nov 27th 11:37 am
Sean
Imposition of constraints did not converge
 2 429 Nov 17th 3:48 am
Mime
CPHF Module - ikain not converged
 2 546 Nov 15th 3:36 am
Sparks
Numerical collapse in EOM-CCSD?
 0 353 Nov 14th 1:28 pm
Cchang
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
 2 574 Nov 10th 9:55 pm
Xiongyan21
dft raman calculation
 4 521 Nov 8th 3:05 pm
Zyzhang
Segmentation fault in NWChem frequency calculation.
 9 608 Nov 6th 4:42 pm
Zyzhang
mpirun nwchem on Windows Subsystem for Linux?
 2 4057 Oct 26th 11:02 am
Seebol
there must be at least two ranks per node
 4 702 Oct 15th 12:44 pm
Edoapra
Memory usage from EOM-CCSD log
 2 543 Oct 3rd 10:28 am
Cchang
CREOMSD(T) with 1000 basis functions - recommendations
 1 486 Oct 2nd 8:28 pm
Xiongyan21
veiwing Molecular orbitals
 0 476 Sep 28th 11:08 am
Mccusker
SODFT singlepoint fluctuations
 1 344 Sep 18th 3:31 pm
Edoapra
cam-b3lyp with Grimme DFT-D3
 1 642 Sep 4th 12:03 pm
Edoapra
Running Large Systems
 0 582 Aug 23rd 11:32 am
Rsiegel
DIIS turns off after iteration 300
 6 577 Aug 23rd 2:59 am
GenomZ
DFT optimized failed and Bad termination exit code 255
 4 876 Aug 20th 10:52 am
Jwkeller
fake imaginary frequencies?
 1 644 Aug 6th 11:48 pm
Marcof
using gdb with NWChem
 0 458 Aug 6th 12:55 pm
BobOlsen
NMR with relativistic effects
 0 473 Aug 5th 4:54 pm
Diego paschoal
BSSE with ECP
 2 605 Aug 1st 7:16 am
Marcel
integration grid in Hessian/frequencies task
 1 458 Jul 30th 9:50 am
Edoapra

Forum >> NWChem's corner >> Running NWChem
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