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
reforming Gaussian user	1	1551	Jan 14th 11:51 am Sean
NaN energies in DFT calculation with M06 family of functionals	2	2891	Jan 13th 12:59 pm Buchwj
dft scf convergence problem	2	6917	Jan 13th 7:07 am YALDA88
Unexplained termination of NWChem job	1	1209	Jan 6th 2:45 pm Edoapra
Running multiple instances of NWChem	0	1134	Dec 22nd 1:27 pm Giaccai
DFT quadratic convergence criteria	2	1675	Dec 15th 7:45 pm Buchwj
Segfault calculating frequencies	1	1057	Dec 15th 3:38 pm Rpmuller
General Convergence Issues with NWChem	4	2568	Dec 15th 2:06 pm Bmatson
Raman Calculation Crashes	4	1258	Dec 14th 5:04 pm Sutton101
CCSD Divergence for Cation in presence of point charges	1	1606	Dec 13th 12:11 pm Reya
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

Forum >> NWChem's corner >> Running NWChem

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