Running NWChem

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
DFT problem: Range-separated functionals failing to converge for C70 fullerene	7	3854	May 8th 1:07 pm Kpelzer
task pspw optimize	0	1611	May 5th 12:06 pm Makhyoun
test example of SiC optimization	1	3733	May 4th 9:14 am Bylaska
NWChem 6.1.1 and Intel MPI with MKL	8	2902	May 2nd 3:42 pm Edoapra
aoints files problem	1	2863	Apr 29th 9:38 am Edoapra
error with examples jobs	3	2045	Apr 22nd 4:01 pm Edoapra
Optimizations with multiple negative frequencies	1	4770	Apr 19th 4:33 pm Bert
issues in setting Torsion for Geometry Adjust Zcoord	2	2372	Apr 17th 2:36 pm Mime
Initial geometries for Nudged Elastic Band	0	1651	Apr 11th 9:51 pm Adampelzer
Excited state geometry optimization	2	3006	Mar 28th 1:09 am Manohar.awasthi
Running COSMO on NWChem, gathering energies for reaction coordinates	9	4034	Mar 22nd 9:04 am Bert
Multiplicity problem	4	3020	Mar 15th 6:55 pm Rui
ARMCI Errors with MKL ScaLAPACK	6	4657	Mar 15th 4:15 pm Edoapra
Input Block 'String'	10	3982	Mar 12th 10:07 pm Vladimir
GA memory error, large (RI-)MP2 job	3	2635	Mar 12th 12:23 pm Bert
running NWCHEM on more than 80 nodes	1	1943	Mar 7th 11:52 am Bert
Using NWChem as an external program	2	2348	Mar 6th 4:59 am Stachon
Orphan processes in killed NWChem 6.1.1 job	7	2661	Mar 2nd 10:54 pm Jwkeller
mp2 error	2	1985	Mar 1st 3:56 pm Yangyue1209
test	4	1975	Feb 27th 3:24 am Espent
Continue an interrupted Raman run	1	2294	Feb 25th 12:19 pm Niri
calculations not reaching convergence criteria	1	4306	Feb 19th 11:48 am Edoapra
"autosym failed..."	6	2980	Feb 18th 8:17 pm Adampelzer
TDDFT and D2H	1	1650	Feb 13th 11:44 am Niri
NWChem 6.1.1: input.aoints.N files?	1	2277	Feb 11th 11:19 am Edoapra
issues with M06-2X dispersion / aug-cc-pVTZ optimization	10	3603	Feb 7th 2:42 pm Yangyue1209

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