| Thread Title |
Replies |
Views |
Last Action |
Speedup NWChem Calculations
|
1 |
681 |
Oct 28th 2:10 pm
Seebol |
DFT+U, SOC and exafs in NWPW
|
0 |
470 |
Oct 16th 5:07 am
Sergbuto |
fon with rodft
|
1 |
511 |
Sep 23rd 9:48 am
Edoapra |
Fail to find targeted root when running tddft geometry optimization
|
3 |
536 |
Aug 29th 8:33 pm
Kaihong |
Global rotation of molecule in NWChem?
|
0 |
471 |
Aug 28th 9:22 am
Seebol |
Load Directive Issue
|
1 |
508 |
Aug 27th 9:37 am
Seebol |
How to get the electronic coupling between two triplet state structures (energy transfer)
|
2 |
1016 |
Aug 5th 10:04 pm
Xiongyan21 |
Limitxyz for DPLOT
|
0 |
432 |
Jul 30th 3:12 pm
Kaihong |
single scf using DFT
|
0 |
447 |
Jul 22nd 5:44 pm
Holyriver6 |
DIRDYVTST error
|
0 |
405 |
Jul 20th 10:53 am
Holyriver6 |
Question about "actlist"and "fix atom"
|
1 |
458 |
Jul 16th 9:17 am
Edoapra |
dft optimization failed
|
2 |
761 |
Jul 11th 7:18 am
Kaihong |
Estimating influence of spin-orbit effects on reaction energy?
|
1 |
526 |
Jul 5th 9:16 pm
Xiongyan21 |
relaxed density from DHDFT
|
0 |
468 |
Jun 28th 7:31 am
G123 |
NWchem output files
|
0 |
631 |
Jun 24th 9:15 am
Seebol |
MO Occupations -RTTDDFT
|
2 |
597 |
Jun 17th 5:24 am
Matrix2019 |
Dplot display of HOMO and LUMO
|
6 |
7314 |
Jun 12th 3:03 pm
Cong314159 |
When will the official new version of NWCHEM be released
|
4 |
682 |
May 17th 9:17 pm
Xiongyan21 |
CHARMM in nwchem 6.8
|
0 |
478 |
May 10th 2:42 am
Mspichty |
Which input making software can create internals?
|
1 |
859 |
May 6th 11:33 pm
Xiongyan21 |
RT-TDDFT excitation on fragments
|
0 |
498 |
Mar 16th 1:49 am
Chemicalcraig |
Translate and rotate options in the prepare module
|
0 |
407 |
Mar 13th 5:29 am
Bb2n18 |
.hess file - mass-weighted? units?
|
0 |
185 |
Mar 4th 2:29 pm
Kwaldner |
Planewave codes: Abinit vs NWChem?
|
0 |
533 |
Jan 22nd 8:05 am
Mdsimulationgroup |
Electronic Density - RT-TDDFT vs TDDFT
|
1 |
783 |
Dec 10th 6:39 am
Mdsimulationgroup |