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Thread Title	Replies	Views	Last Action	Forum
missing ccpv basis sets Started By : Edoapra	0	12	Oct 30th 10:45 am Edoapra	General BSE Topics
Restarting CCSDT? Started By : Louisgb	0	28	Oct 30th 9:57 am Louisgb	NWChem functionality
ccCa fails on Na, Mg Started By : Drhaney	0	21	Oct 30th 9:43 am Drhaney	Running NWChem
NWChem 6.6 and 6.5 Can Be Compiled on MAC OS X EI Capitan 10.11 Started By : Xiongyan21	1	100	Oct 29th 10:13 pm Xiongyan21	Compiling NWChem
"freeze atomic" plus no valence electrons crashes CCSD Started By : Mernst	0	27	Oct 29th 6:00 pm Mernst	Running NWChem
partial dos for clusters Started By : Bin4673	0	43	Oct 29th 9:51 am Bin4673	General Topics
Local ECP potential is zero and ignored Started By : Gncs	0	33	Oct 29th 6:47 am Gncs	Running NWChem
Problems with Resonance Raman Calculation Started By : Ezshay	6	119	Oct 29th 6:15 am Ezshay	General Topics
RT-TDDFT memory usage Started By : Extremis	1	31	Oct 29th 5:58 am Extremis	Running NWChem
NEB calculations of Organic Molecules Started By : Ab24g12	0	49	Oct 27th 3:22 am Ab24g12	Running NWChem
Diabatic coupling using CDFT Started By : St	0	36	Oct 26th 10:45 pm St	General Topics
TD-DFT - units of transition moment Started By : Mlundie	1	62	Oct 26th 1:49 pm Niri	Running NWChem
Electron transfer between two different conjugated molecules Started By : Julien ide	4	2090	Oct 26th 12:21 am St	General Topics
Better way to perform a Broken Symmetry calculation Started By : LonelySpooky	0	47	Oct 25th 12:29 pm LonelySpooky	General Topics
undocumented: DFT virtual spectrum vspec Started By : Mernst	3	1032	Oct 25th 10:58 am Mlundie	NWChem functionality
tddft with background point charges Started By : Zzdbl520	1	56	Oct 25th 5:26 am Niri	NWChem functionality
TD-DFT - units of transition moment Started By : Mlundie	0	58	Oct 24th 12:37 am Mlundie	NWChem functionality
Tddft_mxvec20.patch cannot be applied Started By : Xiongyan21	2	72	Oct 23rd 6:12 pm Xiongyan21	Running NWChem
LU failed in BW-MRCC for 4 roots and 4 references Started By : Xiongyan21	2	105	Oct 23rd 5:54 am Xiongyan21	Running NWChem
Problems with running MD tests Started By : Anastasia.phys	4	192	Oct 22nd 4:47 am Anastasia.phys	Running NWChem
Reducing disk io in PSPW module Started By : Kwbent	0	45	Oct 21st 11:25 am Kwbent	Running NWChem
Better memory allocations Started By : WillEverett	0	53	Oct 21st 9:54 am WillEverett	Running NWChem
XYG3 functional for large system convergence Started By : Guillaume	1	56	Oct 21st 8:20 am Edoapra	Running NWChem
SO-DFT and dplot Started By : Mlundie	2	63	Oct 21st 12:23 am Mlundie	Running NWChem
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	394	Oct 20th 3:12 pm Edoapra	Feedback
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