Running NWChem

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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
Convergence problem with tiny molecule	5	2411	Dec 12th 1:29 am Xiongyan21
Large couplings for ET calcs	9	4539	Dec 6th 8:46 am YALDA88
Apparent bug in MP3 portion of MP4 calculation1 2	17	7570	Dec 5th 8:28 pm Xiongyan21
Error related to specified geometry - Calculation failed to converge	2	2358	Dec 4th 12:31 pm It97331
undefined symbol: dsyev_	1	1306	Dec 4th 8:11 am Kimnov
many TCE methods broken with 2eorb	4	2009	Dec 3rd 6:44 am Jhammond
hashv2: key not found with TCE and MP4	1	1770	Nov 28th 11:43 pm Jhammond
Is extraction of dipole moments from real-time TDDFT a Python command?1 2	30	11135	Nov 22nd 8:18 am Mohammad hasan
vscf cycle crashing: could not allocate l_XTRIPV	3	1728	Nov 19th 10:32 am Sean
VSXC DFT-functional didn't work	1	1713	Nov 16th 8:04 am Edoapra
Denominator is very low in MRCC	1	1491	Nov 13th 2:58 am Xiongyan21
warning: error on integrated density	3	3086	Nov 11th 10:02 am Edoapra
Running NWChem on 2 nodes takes more time than a single node	5	2669	Nov 10th 8:58 am Extremis
nwchem memory usage	1	2933	Nov 5th 6:08 pm Edoapra
Occupations of the irreducible representations	0	1202	Nov 5th 1:02 am Hde
ccCa fails on Na, Mg	0	1531	Oct 30th 10:43 am Drhaney
"freeze atomic" plus no valence electrons crashes CCSD	0	1283	Oct 29th 7:00 pm Mernst
RT-TDDFT memory usage	1	1212	Oct 29th 6:58 am Extremis
NEB calculations of Organic Molecules	0	794	Oct 27th 4:22 am Ab24g12
TD-DFT - units of transition moment	1	1236	Oct 26th 2:49 pm Niri
Tddft_mxvec20.patch cannot be applied	2	1334	Oct 23rd 7:12 pm Xiongyan21
LU failed in BW-MRCC for 4 roots and 4 references	2	1293	Oct 23rd 6:54 am Xiongyan21
Problems with running MD tests	4	2101	Oct 22nd 5:47 am Anastasia.phys
Reducing disk io in PSPW module	0	802	Oct 21st 12:25 pm Kwbent
Better memory allocations	0	1026	Oct 21st 10:54 am WillEverett
XYG3 functional for large system convergence	1	1460	Oct 21st 9:20 am Edoapra

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