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
Problems in steric energy calculation	2	1141	Feb 3rd 4:16 pm Alison.pacheco
removing constraints after constrained optimization	1	1094	Feb 3rd 5:05 am Rasmus
available GA memory not enough?	2	1960	Jan 28th 1:04 pm Sbbfifa
Orbital swap with spin orbit DFT	0	997	Jan 27th 8:46 am Asu
Difficulties offloading the ccsd calculation with Xeon Phi	2	1834	Jan 26th 3:33 am Glaws003
Wrong format for small values in cube files created by dplot	4	2515	Jan 22nd 1:01 pm Futofuji
running problem in windows 10	1	1159	Jan 20th 12:57 pm Edoapra
Problem with running NWChem-6.5 in parallel	0	941	Jan 19th 5:28 am Deltazheng
Simple scf optimization with simple basis set	1	1161	Jan 15th 4:54 pm Mernst
NWCHEM Error - pseudopotential is not correctly formatted	0	873	Jan 14th 3:49 pm Rahulsng
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	7568	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

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