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
dplot problem in real-time tddft	1	1438	Mar 12th 9:52 pm Vinayak
How to restart single point energy calculations?	0	1042	Mar 7th 10:29 am Sujala
Misterious NaN in PSPW calclation	0	953	Feb 22nd 10:20 am Yesint
Spin contamination for calculations including iron	3	2312	Feb 17th 10:47 am Sean
CCSD(T) calculation with fraction occupation numbers	3	1530	Feb 11th 9:50 pm Xiongyan21
Cannot get RODFT calculations to run.	3	1046	Feb 11th 7:31 am Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built	10	2241	Feb 2nd 7:18 am Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2	1	1077	Feb 2nd 4:04 am Xiongyan21
Simple input file convergence problem: scf optimize failed	6	2233	Jan 28th 1:38 am DanChQ
Not terminate normally. Thank you very much!	1	1093	Jan 24th 7:58 pm Edoapra
Different symmetry group for TCE and geometry optimisation	2	987	Dec 29th 6:37 am Vladimir
Multicore convergence problem	8	1547	Dec 26th 3:44 pm Extremis
Program received signal SIGSEGV	0	1197	Dec 23rd 12:24 am Neo
error with pd and its STO input and output, Should I add "vectors output h2o.mo"Thank you very much!	6	1243	Dec 1st 4:16 pm Edoapra
Ri-DFT deviations and error with gradient calculation	3	2261	Dec 1st 3:40 pm Edoapra
RT-TDDFT with water (based on a tutorial) not working	5	1827	Nov 30th 2:04 pm Dudektria
frequencies: no mirroring in shellfockbld	5	1523	Nov 29th 4:41 pm Dudektria
Problem with runnig Nwchem in Linux Mint 18	3	1405	Nov 21st 11:43 am Hal
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?	9	1472	Nov 11th 10:20 am Edoapra
Problem with number of atoms in BSSE DFT calculations	2	980	Nov 10th 11:40 am Orestis
converged movecs and number of parallel processes	2	989	Nov 9th 7:38 pm Edoapra
Bug during b3lyp optimization	13	1800	Nov 8th 6:00 pm Edoapra
Docker container for nwchem.	2	2976	Oct 28th 12:41 am Vladimir
B3LYP-D3(BJ) support for X atoms	2	2569	Oct 18th 10:32 am Statics
vrange nnbf - Out of memory events?	4	1587	Sep 22nd 12:13 pm ClickChemist

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