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
Spin of excited states from TDDFT	3	1398	Apr 21st 5:13 am Sean
DFT with Cuda	1	1473	Apr 20th 11:04 am Edoapra
what is nwchem's tolerance of single node failure in a cluster?	2	718	Apr 18th 6:13 am Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.	0	704	Apr 18th 1:22 am Vladimir
Doublet (Mult 2) case of MP2	2	1170	Apr 13th 6:39 am Kswkoren
TDDFT error	2	1153	Apr 13th 2:09 am Marcel
Run dntmc failed with an error in Communication	1	888	Apr 13th 12:30 am Sophia Wu
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster	7	1949	Apr 7th 9:44 pm Chiensh
How to Set Size of Global Array?	4	1224	Mar 30th 8:50 pm Yliu
Tosylate ion using pw-dft with pbc	0	750	Mar 30th 7:10 am Apoorv94
Wrong geometry of ru complex with pbc using pw-dft	0	704	Mar 30th 7:05 am Apoorv94
When using DFT, an error occur while trying to read or write to disk space	11	2219	Mar 28th 6:49 pm Gougourun
newbie Centos7 install	1	1373	Mar 27th 3:11 pm Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria	0	1017	Mar 21st 7:57 am Deligkaris
Error reading mo vectors depending on number of CPUs	0	725	Mar 15th 11:13 am Alvert92
Why TDDFT doesn't work even after running too long time	6	1273	Mar 14th 12:14 pm Sean
dplot problem in real-time tddft	1	1437	Mar 12th 9:52 pm Vinayak
How to restart single point energy calculations?	0	1041	Mar 7th 10:29 am Sujala
Misterious NaN in PSPW calclation	0	952	Feb 22nd 10:20 am Yesint
Spin contamination for calculations including iron	3	2311	Feb 17th 10:47 am Sean
CCSD(T) calculation with fraction occupation numbers	3	1529	Feb 11th 9:50 pm Xiongyan21
Cannot get RODFT calculations to run.	3	1045	Feb 11th 7:31 am Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built	10	2240	Feb 2nd 7:18 am Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2	1	1076	Feb 2nd 4:04 am Xiongyan21
Simple input file convergence problem: scf optimize failed	6	2232	Jan 28th 1:38 am DanChQ
Not terminate normally. Thank you very much!	1	1092	Jan 24th 7:58 pm Edoapra

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