| Thread Title |
Replies |
Views |
Last Action |
SO-DFT stability
|
5 |
1711 |
Sep 19th 3:27 pm
Yjiao03 |
NWChem 6.5 has been released
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0 |
10540 |
Sep 15th 11:02 am
Karol |
NWChem/Blue gene p/DFT/Density Fitting
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0 |
1487 |
Sep 11th 3:23 am
Yury |
Nbo
|
1 |
1868 |
Sep 11th 2:29 am
Zzdbl520 |
CRENBL spin-orbit ECP
|
2 |
2974 |
Sep 10th 7:28 pm
Yjiao03 |
How to intelligently define parameters for "disp" in DFT calculation?
|
0 |
1171 |
Sep 9th 9:07 am
Kpelzer |
New user needing help with NWChem
|
4 |
3076 |
Sep 7th 1:07 am
LonelySpooky |
EA/IP-EOM-CC Implemented in nwchem?
|
4 |
2604 |
Sep 5th 10:19 am
Karol |
unable to locate singlet diradical in NWChem
|
1 |
1518 |
Sep 3rd 1:02 pm
Edoapra |
`Compilation faied for nwchem-6.3.revision2-src.2013-10-17 with undefined reference
|
12 |
2580 |
Sep 2nd 8:13 pm
Sri4mailing |
Using Fragment Guess to get coupling between MOs?
|
0 |
1637 |
Sep 1st 1:18 pm
Cmjohns6 |
ERROR installing nwchem 6.3 on RHEL !!!
|
1 |
1644 |
Aug 26th 8:30 am
Neo |
Geometry optimizations that won't converge
|
5 |
1722 |
Aug 25th 10:24 am
Kpelzer |
Vectors for further analysis
|
0 |
1197 |
Aug 24th 10:32 am
Vojtech.vlcek |
Problem with DIRDYVTST calculation
|
6 |
2421 |
Aug 23rd 7:25 am
Rana |
Link NBO to NWCHEM 6.3
|
0 |
1552 |
Aug 16th 9:22 pm
Nazari |
SCF convergence failure
|
0 |
1448 |
Aug 12th 3:38 pm
Chun-hung.wang |
QA tests failing
|
4 |
2241 |
Aug 12th 12:10 pm
Eberrios |
Difference between ESP from task property and task esp
|
0 |
1220 |
Aug 11th 6:12 am
Mime |
Hamiltonian Matrix Elements and Overlap Matrix Elements
|
0 |
1683 |
Aug 9th 3:15 pm
Cmjohns6 |
About NBO-6.0
|
0 |
1874 |
Jul 31st 6:21 pm
Rintontin |
Why does nwchem give different results from Molpro does?
|
9 |
3631 |
Jul 31st 2:08 pm
Zfang |
error in installing
|
6 |
1884 |
Jul 27th 2:25 pm
Mernst |
DPlot: movecs_read_header failed
|
2 |
2767 |
Jul 23rd 9:50 am
Aggie2015 |
What is xc hfexch ?
|
0 |
1421 |
Jul 13th 9:59 pm
Nazarov |