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
test
4 1974 Feb 27th 3:24 am
Espent
Continue an interrupted Raman run
1 2293 Feb 25th 12:19 pm
Niri
calculations not reaching convergence criteria
1 4305 Feb 19th 11:48 am
Edoapra
"autosym failed..."
6 2979 Feb 18th 8:17 pm
Adampelzer
TDDFT and D2H
1 1649 Feb 13th 11:44 am
Niri
NWChem 6.1.1: input.aoints.N files?
1 2276 Feb 11th 11:19 am
Edoapra
issues with M06-2X dispersion / aug-cc-pVTZ optimization
10 3602 Feb 7th 2:42 pm
Yangyue1209
Problem running nwchem in multiple processors
3 4563 Feb 7th 12:50 pm
Edoapra
What is the default number of iterations for DFT job?
4 4588 Feb 6th 11:18 am
Jwkeller
What are input.gridpts.n and can they be deleted?
1 2573 Feb 4th 1:28 pm
Edoapra
gaussian cubes with multiple orbitals
1 1886 Jan 25th 3:07 pm
Edoapra
Forcing DFT closed-shell calculation
2 2258 Jan 25th 1:02 pm
Ddcr
CDFT: Unable to improve the multipliers 0
7 4632 Jan 21st 12:11 pm
Edoapra
NWCHEM fails to run on multiple nodes
12 6651 Jan 17th 11:30 am
Mef362
transition state searchin
2 4873 Jan 16th 10:30 am
Bylaska
memory problem for running CCSD(T) jobs
5 3557 Jan 14th 9:20 am
Edoapra
int2e_test_mem: int2e_file_open failed 0
5 2438 Jan 11th 1:41 pm
Bert
Running COSMO for acetone as the solvent
1 2617 Jan 2nd 11:04 am
Bert
Error running any job on cluster running Ubuntu 12.04
4 3531 Dec 27th 8:34 pm
Flaregunhobo
SCF convergence failure using aug-cc-pvdz for pyrene molecule
1 2261 Dec 26th 12:01 pm
Edoapra
A segmentation Violation error in the frequency analysis
7 4890 Dec 23rd 2:52 pm
Futofuji
Setting ARMCI_DEFAULT_SHMMAX properly
5 5212 Dec 21st 2:12 am
Martijn
polar first and polar scf in md
2 2058 Dec 19th 9:11 am
Sacch
Reading Property Output
2 1831 Dec 11th 11:38 am
Hhg
Is this a memory problem?
3 3549 Dec 10th 11:43 am
Karol

Forum >> NWChem's corner >> Running NWChem
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