| Thread Title |
Replies |
Views |
Last Action |
Velocity units geometry
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0 |
1297 |
Oct 6th 10:37 am
Ars |
About Patching Nwchem-6.5
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7 |
1814 |
Oct 5th 11:06 am
Rafapa |
Installation of nwchem 6.3 version
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4 |
1536 |
Oct 2nd 3:50 am
Nisheal |
optimization with light atoms
|
5 |
1632 |
Sep 29th 9:57 pm
P99 |
Handling of space groups
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2 |
1698 |
Sep 27th 9:48 am
P99 |
SCS-CCSD optimization
|
1 |
1860 |
Sep 25th 1:40 pm
Edoapra |
Problem with CCSDT(2)_Q
|
8 |
2474 |
Sep 23rd 1:07 am
P99 |
MO analysis
|
0 |
1512 |
Sep 21st 1:08 pm
Extremis |
SO-DFT stability
|
5 |
1783 |
Sep 19th 3:27 pm
Yjiao03 |
NWChem 6.5 has been released
|
0 |
10598 |
Sep 15th 11:02 am
Karol |
NWChem/Blue gene p/DFT/Density Fitting
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0 |
1549 |
Sep 11th 3:23 am
Yury |
Nbo
|
1 |
1932 |
Sep 11th 2:29 am
Zzdbl520 |
CRENBL spin-orbit ECP
|
2 |
3058 |
Sep 10th 7:28 pm
Yjiao03 |
How to intelligently define parameters for "disp" in DFT calculation?
|
0 |
1228 |
Sep 9th 9:07 am
Kpelzer |
New user needing help with NWChem
|
4 |
3210 |
Sep 7th 1:07 am
LonelySpooky |
EA/IP-EOM-CC Implemented in nwchem?
|
4 |
2710 |
Sep 5th 10:19 am
Karol |
unable to locate singlet diradical in NWChem
|
1 |
1575 |
Sep 3rd 1:02 pm
Edoapra |
`Compilation faied for nwchem-6.3.revision2-src.2013-10-17 with undefined reference
|
12 |
2662 |
Sep 2nd 8:13 pm
Sri4mailing |
Using Fragment Guess to get coupling between MOs?
|
0 |
1683 |
Sep 1st 1:18 pm
Cmjohns6 |
ERROR installing nwchem 6.3 on RHEL !!!
|
1 |
1698 |
Aug 26th 8:30 am
Neo |
Geometry optimizations that won't converge
|
5 |
1781 |
Aug 25th 10:24 am
Kpelzer |
Vectors for further analysis
|
0 |
1267 |
Aug 24th 10:32 am
Vojtech.vlcek |
Problem with DIRDYVTST calculation
|
6 |
2502 |
Aug 23rd 7:25 am
Rana |
Link NBO to NWCHEM 6.3
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0 |
1608 |
Aug 16th 9:22 pm
Nazari |
SCF convergence failure
|
0 |
1496 |
Aug 12th 3:38 pm
Chun-hung.wang |
QA tests failing
|
4 |
2336 |
Aug 12th 12:10 pm
Eberrios |