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
available GA memory not enough?	2	1958	Jan 28th 1:04 pm Sbbfifa
Orbital swap with spin orbit DFT	0	995	Jan 27th 8:46 am Asu
Difficulties offloading the ccsd calculation with Xeon Phi	2	1832	Jan 26th 3:33 am Glaws003
Wrong format for small values in cube files created by dplot	4	2513	Jan 22nd 1:01 pm Futofuji
running problem in windows 10	1	1157	Jan 20th 12:57 pm Edoapra
Problem with running NWChem-6.5 in parallel	0	939	Jan 19th 5:28 am Deltazheng
Simple scf optimization with simple basis set	1	1159	Jan 15th 4:54 pm Mernst
NWCHEM Error - pseudopotential is not correctly formatted	0	871	Jan 14th 3:49 pm Rahulsng
reforming Gaussian user	1	1549	Jan 14th 11:51 am Sean
NaN energies in DFT calculation with M06 family of functionals	2	2889	Jan 13th 12:59 pm Buchwj
dft scf convergence problem	2	6915	Jan 13th 7:07 am YALDA88
Unexplained termination of NWChem job	1	1207	Jan 6th 2:45 pm Edoapra
Running multiple instances of NWChem	0	1132	Dec 22nd 1:27 pm Giaccai
DFT quadratic convergence criteria	2	1673	Dec 15th 7:45 pm Buchwj
Segfault calculating frequencies	1	1055	Dec 15th 3:38 pm Rpmuller
General Convergence Issues with NWChem	4	2566	Dec 15th 2:06 pm Bmatson
Raman Calculation Crashes	4	1256	Dec 14th 5:04 pm Sutton101
CCSD Divergence for Cation in presence of point charges	1	1604	Dec 13th 12:11 pm Reya
Convergence problem with tiny molecule	5	2409	Dec 12th 1:29 am Xiongyan21
Large couplings for ET calcs	9	4537	Dec 6th 8:46 am YALDA88
Apparent bug in MP3 portion of MP4 calculation1 2	17	7563	Dec 5th 8:28 pm Xiongyan21
Error related to specified geometry - Calculation failed to converge	2	2356	Dec 4th 12:31 pm It97331
undefined symbol: dsyev_	1	1304	Dec 4th 8:11 am Kimnov
many TCE methods broken with 2eorb	4	2007	Dec 3rd 6:44 am Jhammond
hashv2: key not found with TCE and MP4	1	1768	Nov 28th 11:43 pm Jhammond

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