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
Solving for a large Number of Roots in EOM-CCSD calculation	1	1892	Jun 20th 10:07 am Karol
nwchem 6.3 NEB calculation with midpoint	2	2489	Jun 19th 7:50 am Vladimir
rohf ccsd(t) memory problems nwchem 6.3	4	3343	Jun 19th 12:31 am Nick
TCE runs fail for ROHF MP2	3	3112	Jun 7th 12:22 am Jhammond
MP2 Correlation energy too big	2	2315	Jun 7th 12:15 am Jhammond
rodft and range separated-functional	3	3164	May 24th 7:51 pm Goose99
error running NWCHEM on mac book pro	0	1612	May 17th 4:47 am Lorenzodona
Fail to run 2 example jobs	13	6408	May 17th 12:36 am Viktor
nwchem binary on mac	0	2006	May 16th 1:33 am Lorenzodona
How to engage more then one processor?	7	2967	May 14th 3:35 pm Mehcwn
General technical issue about running nwchem job using computer clusters	1	2620	May 14th 6:30 am Uew
cannot post a message	1	1693	May 13th 2:17 pm Bert
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

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