| Thread Title |
Replies |
Views |
Last Action |
sample qmd input from nwchem official page does not work
|
3 |
817 |
Apr 3rd 10:01 am
Edoapra |
Problems running NWChem 6.5
|
2 |
737 |
Apr 2nd 7:07 am
Giaccai |
Compiling/Running NWChem 6.8.1 over Intel Omni-Path and NVidia P100 offload
|
0 |
29538 |
Apr 1st 1:29 am
Jskennyu |
Incorrect Orbital Plot
|
1 |
834 |
Mar 23rd 11:40 pm
Yzhang |
theory not specified dplot
|
2 |
1117 |
Mar 22nd 10:18 am
Ac287 |
PBC geometry definition
|
0 |
652 |
Mar 21st 8:26 am
Augolotti |
Is it possible to add pressure in qmd simulation?
|
0 |
538 |
Mar 15th 8:04 pm
Liuwanqi |
Trouble with negative frequencies
|
14 |
2336 |
Mar 14th 3:01 am
Sparks |
TCE - DIIS
|
0 |
677 |
Mar 9th 11:16 am
Masterluke |
Using python within nwchem to scan the geometry
|
6 |
2336 |
Mar 8th 2:46 am
Rpsahu151 |
Cannot allocate memory
|
2 |
920 |
Mar 7th 10:53 am
Kyle |
ccsd(t) problem
|
6 |
1436 |
Mar 4th 4:55 pm
Xiongyan21 |
TDDFT QMD with initial coordinates and velocities from different software
|
4 |
1034 |
Feb 28th 6:50 pm
Edoapra |
TCE restart on BlueGene/Q
|
10 |
1202 |
Feb 25th 7:18 pm
Xiongyan21 |
Visualization of Electric Field/Electron Density Calculations and other questions
|
0 |
827 |
Feb 23rd 1:00 pm
Philly |
CCSD 2emet 9 returns error
|
5 |
1412 |
Feb 22nd 8:14 pm
Xiongyan21 |
CCSD(T) OpenMP Threads
|
4 |
1727 |
Feb 22nd 4:15 pm
Jhammond |
TCE CCSD(T) fail when MCDRAM is cache mode
|
1 |
866 |
Feb 22nd 12:51 pm
Jhammond |
Multithreading in NWChem
|
1 |
915 |
Feb 22nd 12:48 pm
Jhammond |
TDDFT Convergence Issues
|
0 |
679 |
Feb 20th 5:50 am
CaptainCluster |
CCSD convergence problems with tighter lindep:tol parameter
|
0 |
732 |
Feb 19th 9:31 am
Ctu |
DFT calculations with fractional numbers of electrons
|
1 |
834 |
Feb 9th 6:54 pm
Niri |
batch run
|
4 |
814 |
Feb 1st 10:43 am
Edoapra |
Running nwchem 6.8 in serial
|
2 |
857 |
Feb 1st 10:30 am
Edoapra |
MPI error when running Metadynamics example
|
2 |
932 |
Jan 31st 4:41 pm
Salle008 |