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 2512131415161718Next 25Last

Thread Title	Replies	Views	Last Action
DFT with Cuda	1	1472	Apr 20th 11:04 am Edoapra
what is nwchem's tolerance of single node failure in a cluster?	2	717	Apr 18th 6:13 am Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.	0	703	Apr 18th 1:22 am Vladimir
Doublet (Mult 2) case of MP2	2	1169	Apr 13th 6:39 am Kswkoren
TDDFT error	2	1152	Apr 13th 2:09 am Marcel
Run dntmc failed with an error in Communication	1	887	Apr 13th 12:30 am Sophia Wu
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster	7	1948	Apr 7th 9:44 pm Chiensh
How to Set Size of Global Array?	4	1223	Mar 30th 8:50 pm Yliu
Tosylate ion using pw-dft with pbc	0	749	Mar 30th 7:10 am Apoorv94
Wrong geometry of ru complex with pbc using pw-dft	0	703	Mar 30th 7:05 am Apoorv94
When using DFT, an error occur while trying to read or write to disk space	11	2218	Mar 28th 6:49 pm Gougourun
newbie Centos7 install	1	1372	Mar 27th 3:11 pm Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria	0	1016	Mar 21st 7:57 am Deligkaris
Error reading mo vectors depending on number of CPUs	0	724	Mar 15th 11:13 am Alvert92
Why TDDFT doesn't work even after running too long time	6	1272	Mar 14th 12:14 pm Sean
dplot problem in real-time tddft	1	1436	Mar 12th 9:52 pm Vinayak
How to restart single point energy calculations?	0	1040	Mar 7th 10:29 am Sujala
Misterious NaN in PSPW calclation	0	951	Feb 22nd 10:20 am Yesint
Spin contamination for calculations including iron	3	2310	Feb 17th 10:47 am Sean
CCSD(T) calculation with fraction occupation numbers	3	1528	Feb 11th 9:50 pm Xiongyan21
Cannot get RODFT calculations to run.	3	1044	Feb 11th 7:31 am Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built	10	2239	Feb 2nd 7:18 am Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2	1	1075	Feb 2nd 4:04 am Xiongyan21
Simple input file convergence problem: scf optimize failed	6	2231	Jan 28th 1:38 am DanChQ
Not terminate normally. Thank you very much!	1	1091	Jan 24th 7:58 pm Edoapra

Forum >> NWChem's corner >> Running NWChem

Jump to page 1Prev 2512131415161718Next 25Last