Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3262 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5348 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
(Solved) Energy increases with task dft optimize
Started By : Dongsunyoo
2 1269 Feb 16th 5:46 pm
Dongsunyoo
Using Long Range Corrected DFT Functionals
Started By : Hodg4890
2 876 Feb 15th 4:12 pm
Hodg4890
Segmentation Violation error / ARMCI DASSERT fail
Started By : Cgaul
5 2438 Feb 15th 6:40 am
Ivo
geometry optimization - Load of old vectors failed
Started By : Stanos4
2 1326 Feb 11th 3:09 am
Stanos4
CDFT and CGMIN ???
Started By : Acapobia
0 740 Feb 10th 1:32 pm
Acapobia
Transition state search from frequency calculation
Started By : Rasmus
3 1549 Feb 9th 3:07 am
Rasmus
No geometry and basis in the database
Started By : Kayahan
6 1696 Feb 8th 3:02 pm
Kayahan
Problems in steric energy calculation
Started By : Alison.pacheco
2 983 Feb 3rd 4:16 pm
Alison.pacheco
removing constraints after constrained optimization
Started By : Rasmus
1 913 Feb 3rd 5:05 am
Rasmus
available GA memory not enough?
Started By : Sbbfifa
2 1514 Jan 28th 1:04 pm
Sbbfifa
Orbital swap with spin orbit DFT
Started By : Asu
0 808 Jan 27th 8:46 am
Asu
Difficulties offloading the ccsd calculation with Xeon Phi
Started By : Glaws003
2 1589 Jan 26th 3:33 am
Glaws003
Wrong format for small values in cube files created by dplot
Started By : Futofuji
4 2065 Jan 22nd 1:01 pm
Futofuji
running problem in windows 10
Started By : Abhay ms
1 997 Jan 20th 12:57 pm
Edoapra
Problem with running NWChem-6.5 in parallel
Started By : Deltazheng
0 792 Jan 19th 5:28 am
Deltazheng
Simple scf optimization with simple basis set
Started By : 4rhanes
1 962 Jan 15th 4:54 pm
Mernst
NWCHEM Error - pseudopotential is not correctly formatted
Started By : Rahulsng
0 742 Jan 14th 3:49 pm
Rahulsng
reforming Gaussian user
Started By : 4rhanes
1 1332 Jan 14th 11:51 am
Sean
NaN energies in DFT calculation with M06 family of functionals
Started By : Buchwj
2 2379 Jan 13th 12:59 pm
Buchwj
dft scf convergence problem
Started By : Guest -
2 6510 Jan 13th 7:07 am
YALDA88
Unexplained termination of NWChem job
Started By : Socion
1 1094 Jan 6th 2:45 pm
Edoapra
Running multiple instances of NWChem
Started By : Giaccai
0 990 Dec 22nd 1:27 pm
Giaccai
DFT quadratic convergence criteria
Started By : Buchwj
2 1341 Dec 15th 7:45 pm
Buchwj
Segfault calculating frequencies
Started By : Rpmuller
1 897 Dec 15th 3:38 pm
Rpmuller
General Convergence Issues with NWChem
Started By : Bmatson
4 2180 Dec 15th 2:06 pm
Bmatson

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