Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1626 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Problems in steric energy calculation
Started By : Alison.pacheco
2 836 Feb 3rd 3:16 pm
Alison.pacheco
removing constraints after constrained optimization
Started By : Rasmus
1 734 Feb 3rd 4:05 am
Rasmus
available GA memory not enough?
Started By : Sbbfifa
2 1103 Jan 28th 12:04 pm
Sbbfifa
Orbital swap with spin orbit DFT
Started By : Asu
0 643 Jan 27th 7:46 am
Asu
Difficulties offloading the ccsd calculation with Xeon Phi
Started By : Glaws003
2 1422 Jan 26th 2:33 am
Glaws003
Wrong format for small values in cube files created by dplot
Started By : Futofuji
4 1614 Jan 22nd 12:01 pm
Futofuji
running problem in windows 10
Started By : Abhay ms
1 836 Jan 20th 11:57 am
Edoapra
Problem with running NWChem-6.5 in parallel
Started By : Deltazheng
0 624 Jan 19th 4:28 am
Deltazheng
Simple scf optimization with simple basis set
Started By : 4rhanes
1 783 Jan 15th 3:54 pm
Mernst
NWCHEM Error - pseudopotential is not correctly formatted
Started By : Rahulsng
0 642 Jan 14th 2:49 pm
Rahulsng
reforming Gaussian user
Started By : 4rhanes
1 1115 Jan 14th 10:51 am
Sean
NaN energies in DFT calculation with M06 family of functionals
Started By : Buchwj
2 1816 Jan 13th 11:59 am
Buchwj
dft scf convergence problem
Started By : Guest -
2 5999 Jan 13th 6:07 am
YALDA88
Unexplained termination of NWChem job
Started By : Socion
1 967 Jan 6th 1:45 pm
Edoapra
Running multiple instances of NWChem
Started By : Giaccai
0 869 Dec 22nd 12:27 pm
Giaccai
DFT quadratic convergence criteria
Started By : Buchwj
2 1054 Dec 15th 6:45 pm
Buchwj
Segfault calculating frequencies
Started By : Rpmuller
1 742 Dec 15th 2:38 pm
Rpmuller
General Convergence Issues with NWChem
Started By : Bmatson
4 1676 Dec 15th 1:06 pm
Bmatson
Raman Calculation Crashes
Started By : Sutton101
4 933 Dec 14th 4:04 pm
Sutton101
CCSD Divergence for Cation in presence of point charges
Started By : Cmjohns6
1 1313 Dec 13th 11:11 am
Reya
Convergence problem with tiny molecule
Started By : Acorreya
5 1762 Dec 12th 12:29 am
Xiongyan21
Large couplings for ET calcs
Started By : Cchang
9 3929 Dec 6th 7:46 am
YALDA88
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 4928 Dec 5th 7:28 pm
Xiongyan21
Error related to specified geometry - Calculation failed to converge
Started By : It97331
2 1497 Dec 4th 11:31 am
It97331
undefined symbol: dsyev_
Started By : Kimnov
1 899 Dec 4th 7:11 am
Kimnov

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