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

Jump to page 1Prev 2532333435363738Next 25Last
Thread Title Replies Views Last Action
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
NWCHEM fails to run on multiple nodes
12 6652 Jan 17th 11:30 am
Mef362
transition state searchin
2 4874 Jan 16th 10:30 am
Bylaska
memory problem for running CCSD(T) jobs
5 3558 Jan 14th 9:20 am
Edoapra
int2e_test_mem: int2e_file_open failed 0
5 2439 Jan 11th 1:41 pm
Bert
Running COSMO for acetone as the solvent
1 2618 Jan 2nd 11:04 am
Bert
Error running any job on cluster running Ubuntu 12.04
4 3532 Dec 27th 8:34 pm
Flaregunhobo
SCF convergence failure using aug-cc-pvdz for pyrene molecule
1 2262 Dec 26th 12:01 pm
Edoapra

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2532333435363738Next 25Last