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

Jump to page 1Prev 2517181920212223Next 25Last
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

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2517181920212223Next 25Last