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
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
Problem running nwchem in multiple processors
 3 4564 Feb 7th 12:50 pm
Edoapra
What is the default number of iterations for DFT job?
 4 4589 Feb 6th 11:18 am
Jwkeller
What are input.gridpts.n and can they be deleted?
 1 2574 Feb 4th 1:28 pm
Edoapra
gaussian cubes with multiple orbitals
 1 1887 Jan 25th 3:07 pm
Edoapra
Forcing DFT closed-shell calculation
 2 2259 Jan 25th 1:02 pm
Ddcr
CDFT: Unable to improve the multipliers 0
 7 4633 Jan 21st 12:11 pm
Edoapra

Forum >> NWChem's corner >> Running NWChem
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