Thread Title |
Replies |
Views |
Last Action |
Job Stopped
|
15 |
2743 |
Jul 21st 3:23 pm Grad |
more significant digits
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2 |
2162 |
Jul 17th 6:47 pm Jtravers |
Problem with ubuntu and NWChem
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4 |
2199 |
Jul 17th 6:10 pm Hong420 |
Possible Bug in NWCHEM: TD-B97
|
6 |
3316 |
Jul 10th 9:11 am Bert |
CCSD iterations does not converge
|
11 |
6371 |
Jul 10th 9:08 am Bert |
Welcome...
|
3 |
2619 |
Jul 8th 2:34 pm Niri |
Looking for help on electron transfer using CDFT
|
2 |
2140 |
Jul 8th 2:28 pm Mahbub03 |
Question about "DRIVER"
|
2 |
2075 |
Jul 8th 3:18 am Hong420 |
Convergence Failure-B3LYP-D3 single point calculations for Transition Metal Complexes
|
4 |
6651 |
Jul 5th 7:34 am Manu nwchem |
Conformational Space Travel in NWCHEM
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0 |
1661 |
Jul 4th 1:47 am Chenwei |
How to compute overlap between two wavefunctions in NWChem
|
3 |
3455 |
Jun 30th 7:13 am Saba |
Development snapshot June 17, 2013
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0 |
1524 |
Jun 27th 4:26 pm Mef362 |
comparison with other ab nitio modelling package
|
2 |
1918 |
Jun 26th 1:23 pm Wl |
Problem with the Vxc matrix
|
6 |
2041 |
Jun 21st 12:43 am Boulange |
SO-DFT calculations.
|
2 |
2697 |
Jun 20th 11:26 pm Ssingh chem |
Solvent help?
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0 |
1413 |
Jun 20th 8:18 am Bunnyslayerz |
Difficulties with LC-BLYP functional in TD-DFT?
|
1 |
2747 |
Jun 18th 6:38 am Niri |
Preconditioned conjugate gradient SCF
|
4 |
3568 |
Jun 4th 5:27 pm Niri |
COSMO and UHF?
|
8 |
3390 |
Jun 3rd 12:31 pm MSiebert |
Frequency calculation for C70 fullerene crashing, do not understand error
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3 |
2476 |
May 28th 9:15 am Bert |
Calculating delta G from frequency calculation.
|
4 |
4038 |
May 13th 3:46 pm Beckmw |
molecular orbitals conversion from .movecs to .txt
|
2 |
3052 |
May 13th 7:51 am Wl |
optimization in DFT-D3
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3 |
4143 |
May 7th 12:13 pm Bert |
NWChem 7 to be released soon?
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1 |
1844 |
May 6th 2:46 pm Jean |
VSCF PES for a linear molecule
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2 |
2314 |
May 3rd 12:13 am Andrewb |