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
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
A segmentation Violation error in the frequency analysis	7	4891	Dec 23rd 2:52 pm Futofuji
Setting ARMCI_DEFAULT_SHMMAX properly	5	5213	Dec 21st 2:12 am Martijn

Forum >> NWChem's corner >> Running NWChem

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