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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Thread Title Replies Views Last Action
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
nwchem runtime difference - single node vs multi-node
1 484 Jul 11th 6:58 am
Mukul92
(Solved) NMR: hnd_rysnod: root not found
2 822 Jul 3rd 8:02 am
Raul l
imaginary frequency with MP2 freq calculation
2 633 Jul 1st 11:12 pm
Aja134
(Solved) H2O PBE J-coupling incorrect
2 631 Jun 25th 7:16 pm
Raul l
DFT: Convergence issue CH4
4 772 Jun 25th 5:50 pm
Edoapra
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
14 1323 Jun 22nd 9:06 pm
Xiongyan21
About the calculation1
3 673 Jun 13th 11:10 am
Edoapra
tce cuda
3 932 May 30th 3:49 am
Xiongyan21
projecting vectors with SODFT
2 624 May 25th 1:56 am
Lixpas
Dummy atoms directive in NWChem
6 2068 May 10th 11:03 pm
Neo
print ci coefficients
0 555 May 10th 9:12 am
Rhallduc
constraints slab fix atom 173 174:698 NW ver 6.6
2 788 May 5th 5:44 am
Marcel
PDOS calculation with nwchem
0 676 May 1st 1:51 am
Ghoshnaren13
Optimized geometry is different from G09 or Quantum espresso.
1 792 May 1st 1:48 am
Ghoshnaren13
Atoms Are Too Close, Please Check your Geometry Input
7 1614 Apr 26th 5:10 am
Sean
tce CCSD(t) calculation 6DTS error
1 640 Apr 23rd 3:58 pm
Karol
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
0 611 Apr 6th 9:05 pm
Xiongyan21
Classical MD prepare not finding default force-field directories?
0 536 Apr 5th 9:44 am
Smithmd
sample qmd input from nwchem official page does not work
3 906 Apr 3rd 10:01 am
Edoapra
Problems running NWChem 6.5
2 830 Apr 2nd 7:07 am
Giaccai

Forum >> NWChem's corner >> Running NWChem
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