General Topics

Announcement's Replies Views Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Handling of space groups
2 1697 Sep 27th 9:48 am
P99
SCS-CCSD optimization
1 1859 Sep 25th 1:40 pm
Edoapra
Problem with CCSDT(2)_Q
8 2473 Sep 23rd 1:07 am
P99
MO analysis
0 1511 Sep 21st 1:08 pm
Extremis
SO-DFT stability
5 1782 Sep 19th 3:27 pm
Yjiao03
NWChem 6.5 has been released
0 10597 Sep 15th 11:02 am
Karol
NWChem/Blue gene p/DFT/Density Fitting
0 1548 Sep 11th 3:23 am
Yury
Nbo
1 1931 Sep 11th 2:29 am
Zzdbl520
CRENBL spin-orbit ECP
2 3057 Sep 10th 7:28 pm
Yjiao03
How to intelligently define parameters for "disp" in DFT calculation?
0 1227 Sep 9th 9:07 am
Kpelzer
New user needing help with NWChem
4 3209 Sep 7th 1:07 am
LonelySpooky
EA/IP-EOM-CC Implemented in nwchem?
4 2709 Sep 5th 10:19 am
Karol
unable to locate singlet diradical in NWChem
1 1574 Sep 3rd 1:02 pm
Edoapra
`Compilation faied for nwchem-6.3.revision2-src.2013-10-17 with undefined reference
12 2661 Sep 2nd 8:13 pm
Sri4mailing
Using Fragment Guess to get coupling between MOs?
0 1682 Sep 1st 1:18 pm
Cmjohns6
ERROR installing nwchem 6.3 on RHEL !!!
1 1697 Aug 26th 8:30 am
Neo
Geometry optimizations that won't converge
5 1780 Aug 25th 10:24 am
Kpelzer
Vectors for further analysis
0 1266 Aug 24th 10:32 am
Vojtech.vlcek
Problem with DIRDYVTST calculation
6 2501 Aug 23rd 7:25 am
Rana
Link NBO to NWCHEM 6.3
0 1607 Aug 16th 9:22 pm
Nazari
SCF convergence failure
0 1495 Aug 12th 3:38 pm
Chun-hung.wang
QA tests failing
4 2335 Aug 12th 12:10 pm
Eberrios
Difference between ESP from task property and task esp
0 1259 Aug 11th 6:12 am
Mime
Hamiltonian Matrix Elements and Overlap Matrix Elements
0 1745 Aug 9th 3:15 pm
Cmjohns6
About NBO-6.0
0 1933 Jul 31st 6:21 pm
Rintontin
Why does nwchem give different results from Molpro does?
9 3748 Jul 31st 2:08 pm
Zfang

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