| Thread Title |
Replies |
Views |
Last Action |
URL not found
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0 |
1282 |
Aug 12th 11:10 am
Jbaltrus |
Fukui calculation
|
1 |
1680 |
Aug 12th 2:03 am
Inaki |
DFT energy component under COSMO model
|
1 |
2016 |
Jul 22nd 3:53 pm
Edoapra |
Molecular Orbital Components
|
1 |
1954 |
Jul 22nd 3:26 pm
Edoapra |
Job Stopped
|
15 |
2746 |
Jul 21st 3:23 pm
Grad |
more significant digits
|
2 |
2165 |
Jul 17th 6:47 pm
Jtravers |
Problem with ubuntu and NWChem
|
4 |
2202 |
Jul 17th 6:10 pm
Hong420 |
Possible Bug in NWCHEM: TD-B97
|
6 |
3319 |
Jul 10th 9:11 am
Bert |
CCSD iterations does not converge
|
11 |
6374 |
Jul 10th 9:08 am
Bert |
Welcome...
|
3 |
2622 |
Jul 8th 2:34 pm
Niri |
Looking for help on electron transfer using CDFT
|
2 |
2143 |
Jul 8th 2:28 pm
Mahbub03 |
Question about "DRIVER"
|
2 |
2078 |
Jul 8th 3:18 am
Hong420 |
Convergence Failure-B3LYP-D3 single point calculations for Transition Metal Complexes
|
4 |
6654 |
Jul 5th 7:34 am
Manu nwchem |
Conformational Space Travel in NWCHEM
|
0 |
1664 |
Jul 4th 1:47 am
Chenwei |
How to compute overlap between two wavefunctions in NWChem
|
3 |
3458 |
Jun 30th 7:13 am
Saba |
Development snapshot June 17, 2013
|
0 |
1527 |
Jun 27th 4:26 pm
Mef362 |
comparison with other ab nitio modelling package
|
2 |
1921 |
Jun 26th 1:23 pm
Wl |
Problem with the Vxc matrix
|
6 |
2044 |
Jun 21st 12:43 am
Boulange |
SO-DFT calculations.
|
2 |
2700 |
Jun 20th 11:26 pm
Ssingh chem |
Solvent help?
|
0 |
1416 |
Jun 20th 8:18 am
Bunnyslayerz |
Difficulties with LC-BLYP functional in TD-DFT?
|
1 |
2750 |
Jun 18th 6:38 am
Niri |
Preconditioned conjugate gradient SCF
|
4 |
3571 |
Jun 4th 5:27 pm
Niri |
COSMO and UHF?
|
8 |
3393 |
Jun 3rd 12:31 pm
MSiebert |
Frequency calculation for C70 fullerene crashing, do not understand error
|
3 |
2479 |
May 28th 9:15 am
Bert |
Calculating delta G from frequency calculation.
|
4 |
4041 |
May 13th 3:46 pm
Beckmw |
molecular orbitals conversion from .movecs to .txt
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2 |
3055 |
May 13th 7:51 am
Wl |