Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 530 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Transition state search from frequency calculation
Started By : Rasmus
3 825 Feb 9th 3:07 am
Rasmus
No geometry and basis in the database
Started By : Kayahan
6 1143 Feb 8th 3:02 pm
Kayahan
Problems in steric energy calculation
Started By : Alison.pacheco
2 719 Feb 3rd 4:16 pm
Alison.pacheco
removing constraints after constrained optimization
Started By : Rasmus
1 593 Feb 3rd 5:05 am
Rasmus
available GA memory not enough?
Started By : Sbbfifa
2 788 Jan 28th 1:04 pm
Sbbfifa
Orbital swap with spin orbit DFT
Started By : Asu
0 547 Jan 27th 8:46 am
Asu
Difficulties offloading the ccsd calculation with Xeon Phi
Started By : Glaws003
2 1266 Jan 26th 3:33 am
Glaws003
Wrong format for small values in cube files created by dplot
Started By : Futofuji
4 1367 Jan 22nd 1:01 pm
Futofuji
running problem in windows 10
Started By : Abhay ms
1 752 Jan 20th 12:57 pm
Edoapra
Problem with running NWChem-6.5 in parallel
Started By : Deltazheng
0 490 Jan 19th 5:28 am
Deltazheng
Simple scf optimization with simple basis set
Started By : 4rhanes
1 613 Jan 15th 4:54 pm
Mernst
NWCHEM Error - pseudopotential is not correctly formatted
Started By : Rahulsng
0 576 Jan 14th 3:49 pm
Rahulsng
reforming Gaussian user
Started By : 4rhanes
1 933 Jan 14th 11:51 am
Sean
NaN energies in DFT calculation with M06 family of functionals
Started By : Buchwj
2 1474 Jan 13th 12:59 pm
Buchwj
dft scf convergence problem
Started By : Guest -
2 5392 Jan 13th 7:07 am
YALDA88
Unexplained termination of NWChem job
Started By : Socion
1 852 Jan 6th 2:45 pm
Edoapra
Running multiple instances of NWChem
Started By : Giaccai
0 723 Dec 22nd 1:27 pm
Giaccai
DFT quadratic convergence criteria
Started By : Buchwj
2 901 Dec 15th 7:45 pm
Buchwj
Segfault calculating frequencies
Started By : Rpmuller
1 647 Dec 15th 3:38 pm
Rpmuller
General Convergence Issues with NWChem
Started By : Bmatson
4 1383 Dec 15th 2:06 pm
Bmatson
Raman Calculation Crashes
Started By : Sutton101
4 810 Dec 14th 5:04 pm
Sutton101
CCSD Divergence for Cation in presence of point charges
Started By : Cmjohns6
1 1180 Dec 13th 12:11 pm
Reya
Convergence problem with tiny molecule
Started By : Acorreya
5 1466 Dec 12th 1:29 am
Xiongyan21
Large couplings for ET calcs
Started By : Cchang
9 3646 Dec 6th 8:46 am
YALDA88
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 4009 Dec 5th 8:28 pm
Xiongyan21

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