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
Raman - no failure report without damping	8	3039	Feb 17th 5:11 pm Manfred
(Solved) Energy increases with task dft optimize	2	1580	Feb 16th 5:46 pm Dongsunyoo
Using Long Range Corrected DFT Functionals	2	1063	Feb 15th 4:12 pm Hodg4890
Segmentation Violation error / ARMCI DASSERT fail	5	2855	Feb 15th 6:40 am Ivo
geometry optimization - Load of old vectors failed	2	1723	Feb 11th 3:09 am Stanos4
CDFT and CGMIN ???	0	890	Feb 10th 1:32 pm Acapobia
Transition state search from frequency calculation	3	2125	Feb 9th 3:07 am Rasmus
No geometry and basis in the database	6	1964	Feb 8th 3:02 pm Kayahan
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

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