| Thread Title |
Replies |
Views |
Last Action |
DNTMC
|
2 |
2052 |
Mar 8th 10:47 am
Mef362 |
DFT-D in nwchem
|
3 |
2368 |
Mar 6th 6:52 am
Strutynski.karol |
Bulk modulus.
|
2 |
2177 |
Feb 1st 8:18 am
Davis68 |
ZORA/SOC/Spin_Orbit PSP?
|
0 |
2314 |
Jan 31st 1:56 pm
Davis68 |
Contribution of one atom in specific MO
|
10 |
3374 |
Jan 19th 6:52 pm
Afonari |
Local Density of States in k-space?
|
0 |
1984 |
Jan 10th 4:07 am
Pecsabi |
Plotting orbitals
|
5 |
6791 |
Dec 5th 11:14 am
Bert |
Wilson-Amos-Handy method for calculation of NMR shifts
|
14 |
4286 |
Nov 26th 8:48 pm
Ohlincha |
NWChem vs Gaussian energies
|
4 |
6017 |
Nov 21st 12:18 am
Clef |
Band structure zero energy.
|
0 |
2029 |
Nov 12th 1:41 pm
Davis68 |
set orbital occupation number
|
1 |
2128 |
Oct 30th 2:49 pm
Bert |
spin-orbital potential
|
1 |
2269 |
Oct 29th 10:44 am
Bert |
Potential energy distribution (PED)
|
1 |
4079 |
Oct 26th 4:59 pm
Bert |
Hrp versus Vrp in NWChem
|
1 |
2412 |
Oct 26th 4:42 pm
Bert |
disp vdw 3 with BP86
|
3 |
4700 |
Oct 26th 4:37 pm
Bert |
Thermodinamic analysis for Actinides
|
1 |
2057 |
Oct 17th 6:30 pm
Bert |
TDDFT with meta functional
|
1 |
1877 |
Oct 11th 3:01 pm
Edoapra |
Core energy
|
3 |
2288 |
Sep 6th 9:03 pm
Niri |
CPMD Atomic Charge Information
|
0 |
2252 |
Sep 6th 1:23 pm
Dbinion |
Electron (and hole) transfer between two different Pi-conjugated molecules
|
2 |
2814 |
Sep 5th 3:26 pm
Bert |
attachment/detachment plots?
|
1 |
2147 |
Sep 2nd 7:55 pm
Niri |
TDDFT Excited State Mulliken Charge
|
1 |
1913 |
Sep 2nd 7:53 pm
Niri |
NWChem and Python
|
2 |
2322 |
Sep 1st 5:57 am
Marcindulak |
wB97X-D
|
1 |
2957 |
Aug 23rd 11:21 am
Edoapra |
Cmcm geometry failure after one energy calculation.
|
1 |
2555 |
Aug 21st 3:00 pm
Bylaska |