| Thread Title |
Replies |
Views |
Last Action |
Current QA test validation results
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1 |
558 |
Jul 27th 10:02 am
Edoapra |
driver_cart_pmat error for geometry optimization of large system
|
1 |
588 |
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 |
1443 |
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
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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 |