Running NWChem

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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
unit cell size doubles	2	2830	Nov 10th 3:06 am Jbaltrus
ccCA calculation failures?	4	2577	Nov 8th 12:50 pm Andrew.yeung
nopen for biradical singlet	1	1861	Nov 5th 2:19 pm Edoapra
Why the keyword noscf didn't work?	3	2189	Oct 31st 9:09 am Bert
problem with forcing c2h symmetry	4	4122	Oct 31st 8:59 am Eberardo
Running NWChem in parallel	5	5648	Oct 25th 3:52 pm Hhg
createfile: failed ga_create size=*********	0	2456	Oct 24th 7:31 am Martijn
EOM-CCSD problem, all excitation energies go to zero	2	1831	Oct 24th 7:25 am Martijn
Error in NWChem Analysis Module	2	2286	Oct 23rd 6:38 pm Wjb0920
NAN occurred in NWchem example simulation	2	1902	Oct 23rd 6:37 pm Wjb0920
Nwchem 6.1 TCE error "tce_hash: key not found 0"	1	2286	Oct 19th 8:14 am Karol
cyclic constraints	1	1420	Oct 19th 1:48 am Lixin
problem encountered when running prepare	8	4180	Oct 18th 8:29 pm Marat
Load of old vectors failed	9	3296	Oct 18th 7:02 pm Niri
difference of job size	5	2475	Oct 9th 9:11 am Zfang
SOLVED PDOS f electron state density zero.	3	2915	Oct 9th 7:21 am Davis68
A trouble with CCSD(T)	1	2326	Oct 3rd 9:08 am Edoapra
CreateSharedRegion: kr_malloc Numerical result out of range	13	6214	Oct 2nd 11:47 am Edoapra
Geometry not changing/local energy minima?	0	1572	Oct 1st 10:10 am Bockisch
Running a test (beginer)	2	2558	Sep 24th 2:55 pm Edoapra
EOM-CCSDT right-hand side iterations ga_create failure	5	5504	Sep 24th 10:39 am Edoapra
restarting VSCF calculation	0	1406	Sep 17th 10:43 am Jdf
running nwchem on different networks (infiniband and our private interconnect)	1	1929	Sep 12th 4:16 pm Edoapra
TIP3P water model in MD	2	4612	Sep 12th 3:36 pm Tps
ERROR WHEN ADDING print debug	7	2694	Aug 24th 12:13 pm Edoapra
one additional core than requested is used in mpi running of nwchem	3	2033	Aug 23rd 6:33 pm Edoapra

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