| Thread Title |
Replies |
Views |
Last Action |
COSMO surface and volume
|
0 |
2663 |
Apr 4th 5:31 am
EugeneP |
extract localized orbitals
|
5 |
3358 |
Mar 21st 12:54 am
Boulange |
DNTMC
|
2 |
2126 |
Mar 8th 10:47 am
Mef362 |
DFT-D in nwchem
|
3 |
2442 |
Mar 6th 6:52 am
Strutynski.karol |
Bulk modulus.
|
2 |
2236 |
Feb 1st 8:18 am
Davis68 |
ZORA/SOC/Spin_Orbit PSP?
|
0 |
2382 |
Jan 31st 1:56 pm
Davis68 |
Contribution of one atom in specific MO
|
10 |
3420 |
Jan 19th 6:52 pm
Afonari |
Local Density of States in k-space?
|
0 |
2045 |
Jan 10th 4:07 am
Pecsabi |
Plotting orbitals
|
5 |
6961 |
Dec 5th 11:14 am
Bert |
Wilson-Amos-Handy method for calculation of NMR shifts
|
14 |
4352 |
Nov 26th 8:48 pm
Ohlincha |
NWChem vs Gaussian energies
|
4 |
6161 |
Nov 21st 12:18 am
Clef |
Band structure zero energy.
|
0 |
2098 |
Nov 12th 1:41 pm
Davis68 |
set orbital occupation number
|
1 |
2194 |
Oct 30th 2:49 pm
Bert |
spin-orbital potential
|
1 |
2345 |
Oct 29th 10:44 am
Bert |
Potential energy distribution (PED)
|
1 |
4172 |
Oct 26th 4:59 pm
Bert |
Hrp versus Vrp in NWChem
|
1 |
2465 |
Oct 26th 4:42 pm
Bert |
disp vdw 3 with BP86
|
3 |
4793 |
Oct 26th 4:37 pm
Bert |
Thermodinamic analysis for Actinides
|
1 |
2108 |
Oct 17th 6:30 pm
Bert |
TDDFT with meta functional
|
1 |
1962 |
Oct 11th 3:01 pm
Edoapra |
Core energy
|
3 |
2367 |
Sep 6th 9:03 pm
Niri |
CPMD Atomic Charge Information
|
0 |
2310 |
Sep 6th 1:23 pm
Dbinion |
Electron (and hole) transfer between two different Pi-conjugated molecules
|
2 |
2871 |
Sep 5th 3:26 pm
Bert |
attachment/detachment plots?
|
1 |
2211 |
Sep 2nd 7:55 pm
Niri |
TDDFT Excited State Mulliken Charge
|
1 |
1963 |
Sep 2nd 7:53 pm
Niri |
NWChem and Python
|
2 |
2441 |
Sep 1st 5:57 am
Marcindulak |