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
VSCF: "End of File"
2 1897 Jun 3rd 1:04 pm
Cchang
Memory error when running Nwchem
4 2032 Jun 2nd 12:36 am
USeifert
Running NWChem on KBr using LANL2DZ_ecp shoots error message into the .out file
2 1932 May 28th 9:35 am
Tatireddy
xc_input: invalid format
2 2194 May 23rd 10:36 am
Cchang
dft energy is too high !
0 1551 May 23rd 5:22 am
Neo
ga_scatter_acc:invalid i/j Error
5 1857 May 23rd 2:05 am
Landau
geom_cart_set: too few centers (examples/qmd/3carbo)
2 10688 May 23rd 1:22 am
Stachon
K-points setting in PSPW
0 1308 May 22nd 8:15 pm
Gvtheen
tce_c2_offs: MA problem
3 2103 May 21st 6:11 am
Vladimir
large basis set and printing MO
1 2871 May 13th 2:09 pm
Edoapra
Geometry optimization of Hydronium ion
2 4188 May 12th 2:55 pm
Emh
error while running code to dertermine energy between 2 non-bonded atoms
2 1866 May 9th 2:52 am
Neo
particle mesh ewald (PME) in MD module
0 1826 May 1st 3:05 pm
Tpirojsi
Convergence assumed when restarting with altered bq block
7 2953 Apr 30th 9:07 am
Twk
DFT-SIC: OEP calculations dont converge
3 1962 Apr 29th 6:50 am
Meffyx
Recognizes argument and quits
3 1256 Apr 28th 10:56 am
Edoapra
Homolytic dissociation of singlet lithium dimer
1 2347 Apr 28th 10:52 am
Edoapra
DFT calculation on spin-orbit couplings: Insufficient memory in ecp_int2
6 2354 Apr 25th 5:18 am
DanielaT
spherical basis set causes segmentation violation error?
4 1801 Apr 21st 5:03 pm
Edoapra
How to print the center of charge?
2 1400 Apr 17th 8:41 am
Huub
Calculation of spring constraint energy
2 1560 Apr 15th 2:00 pm
Exbuhe
Error: Python input_parse with "spring bond" constraint
6 2088 Apr 15th 5:13 am
Exbuhe
Molecular dynamics example
2 4264 Apr 14th 9:52 pm
Fariba4
Question about the spin-orbital coupling in DFT.
0 1737 Apr 14th 7:03 pm
Ylniu
convergence issue in CPHF: lkain
1 1703 Apr 14th 1:04 pm
Leboss

Forum >> NWChem's corner >> Running NWChem
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