Running NWChem

From NWChem

Topics related to running NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1903 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1968 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5472 Oct 20th 4:12 pm
Edoapra

Jump to page 1Prev 25891011121314Next 25Last
Thread Title Replies Views Last Action
No geometry and basis in the database
Started By : Kayahan
6 864 Feb 8th 3:02 pm
Kayahan
Problems in steric energy calculation
Started By : Alison.pacheco
2 575 Feb 3rd 4:16 pm
Alison.pacheco
removing constraints after constrained optimization
Started By : Rasmus
1 466 Feb 3rd 5:05 am
Rasmus
available GA memory not enough?
Started By : Sbbfifa
2 511 Jan 28th 1:04 pm
Sbbfifa
Orbital swap with spin orbit DFT
Started By : Asu
0 445 Jan 27th 8:46 am
Asu
Difficulties offloading the ccsd calculation with Xeon Phi
Started By : Glaws003
2 1042 Jan 26th 3:33 am
Glaws003
Wrong format for small values in cube files created by dplot
Started By : Futofuji
4 1011 Jan 22nd 1:01 pm
Futofuji
running problem in windows 10
Started By : Abhay ms
1 628 Jan 20th 12:57 pm
Edoapra
Problem with running NWChem-6.5 in parallel
Started By : Deltazheng
0 348 Jan 19th 5:28 am
Deltazheng
Simple scf optimization with simple basis set
Started By : 4rhanes
1 465 Jan 15th 4:54 pm
Mernst
NWCHEM Error - pseudopotential is not correctly formatted
Started By : Rahulsng
0 488 Jan 14th 3:49 pm
Rahulsng
reforming Gaussian user
Started By : 4rhanes
1 645 Jan 14th 11:51 am
Sean
NaN energies in DFT calculation with M06 family of functionals
Started By : Buchwj
2 1118 Jan 13th 12:59 pm
Buchwj
dft scf convergence problem
Started By : Guest -
2 4943 Jan 13th 7:07 am
YALDA88
Unexplained termination of NWChem job
Started By : Socion
1 663 Jan 6th 2:45 pm
Edoapra
Running multiple instances of NWChem
Started By : Giaccai
0 621 Dec 22nd 1:27 pm
Giaccai
DFT quadratic convergence criteria
Started By : Buchwj
2 749 Dec 15th 7:45 pm
Buchwj
Segfault calculating frequencies
Started By : Rpmuller
1 484 Dec 15th 3:38 pm
Rpmuller
General Convergence Issues with NWChem
Started By : Bmatson
4 1006 Dec 15th 2:06 pm
Bmatson
Raman Calculation Crashes
Started By : Sutton101
4 632 Dec 14th 5:04 pm
Sutton101
CCSD Divergence for Cation in presence of point charges
Started By : Cmjohns6
1 1064 Dec 13th 12:11 pm
Reya
Convergence problem with tiny molecule
Started By : Acorreya
5 1197 Dec 12th 1:29 am
Xiongyan21
Large couplings for ET calcs
Started By : Cchang
9 3393 Dec 6th 8:46 am
YALDA88
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 2817 Dec 5th 8:28 pm
Xiongyan21
Error related to specified geometry - Calculation failed to converge
Started By : It97331
2 780 Dec 4th 12:31 pm
It97331

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 25891011121314Next 25Last



Who's here now Members 0 Guests 1 Bots/Crawler 6


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC