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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integration grid in Hessian/frequencies task
 1 456 Jul 30th 9:50 am
Edoapra
Current QA test validation results
 1 558 Jul 27th 10:02 am
Edoapra
driver_cart_pmat error for geometry optimization of large system
 1 591 Jul 23rd 5:17 am
Sean
txs_error called
 2 519 Jul 21st 7:06 am
Ryan81
ARMCI DASSERT fail
 2 975 Jul 18th 10:35 am
Pavn
How much memory does NWChem need?
 0 511 Jul 13th 9:11 am
Aja134
Geometry keyword
 0 472 Jul 12th 11:56 am
Prsv12
Erratic behaviour with multi-node runs
 0 483 Jul 12th 8:35 am
Orestis
nwchem runtime difference - single node vs multi-node
 1 415 Jul 11th 6:58 am
Mukul92
(Solved) NMR: hnd_rysnod: root not found
 2 735 Jul 3rd 8:02 am
Raul l
imaginary frequency with MP2 freq calculation
 2 558 Jul 1st 11:12 pm
Aja134
(Solved) H2O PBE J-coupling incorrect
 2 544 Jun 25th 7:16 pm
Raul l
DFT: Convergence issue CH4
 4 692 Jun 25th 5:50 pm
Edoapra
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
 14 1231 Jun 22nd 9:06 pm
Xiongyan21
About the calculation1
3 586 Jun 13th 11:10 am
Edoapra
tce cuda
 3 820 May 30th 3:49 am
Xiongyan21
projecting vectors with SODFT
 2 550 May 25th 1:56 am
Lixpas
Dummy atoms directive in NWChem
 6 1948 May 10th 11:03 pm
Neo
print ci coefficients
 0 484 May 10th 9:12 am
Rhallduc
constraints slab fix atom 173 174:698 NW ver 6.6
 2 700 May 5th 5:44 am
Marcel
PDOS calculation with nwchem
 0 602 May 1st 1:51 am
Ghoshnaren13
Optimized geometry is different from G09 or Quantum espresso.
 1 718 May 1st 1:48 am
Ghoshnaren13
Atoms Are Too Close, Please Check your Geometry Input
 7 1447 Apr 26th 5:10 am
Sean
tce CCSD(t) calculation 6DTS error
 1 581 Apr 23rd 3:58 pm
Karol
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
 0 543 Apr 6th 9:05 pm
Xiongyan21
Classical MD prepare not finding default force-field directories?
 0 467 Apr 5th 9:44 am
Smithmd

Forum >> NWChem's corner >> Running NWChem
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