Running NWChem

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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

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Thread Title Replies Views Last Action
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
General Convergence Issues with NWChem
4 2568 Dec 15th 2:06 pm
Bmatson
Raman Calculation Crashes
4 1258 Dec 14th 5:04 pm
Sutton101
CCSD Divergence for Cation in presence of point charges
1 1606 Dec 13th 12:11 pm
Reya
Convergence problem with tiny molecule
5 2411 Dec 12th 1:29 am
Xiongyan21
Large couplings for ET calcs
9 4539 Dec 6th 8:46 am
YALDA88
Apparent bug in MP3 portion of MP4 calculation1 2
17 7570 Dec 5th 8:28 pm
Xiongyan21
Error related to specified geometry - Calculation failed to converge
2 2358 Dec 4th 12:31 pm
It97331
undefined symbol: dsyev_
1 1306 Dec 4th 8:11 am
Kimnov
many TCE methods broken with 2eorb
4 2009 Dec 3rd 6:44 am
Jhammond
hashv2: key not found with TCE and MP4
1 1770 Nov 28th 11:43 pm
Jhammond
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
30 11135 Nov 22nd 8:18 am
Mohammad hasan
vscf cycle crashing: could not allocate l_XTRIPV
3 1728 Nov 19th 10:32 am
Sean

Forum >> NWChem's corner >> Running NWChem
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