Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 438 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2794 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Spin-Orbit potential
Started By : Dan
2 1368 Jun 5th 8:13 pm
Dan
armci_malloc:malloc 1 failed
Started By : Vladimir
7 3010 Jun 5th 6:10 pm
Vladimir
bsse_energy: rtdb_put of nopen failed
Started By : Hhg
5 1644 Jun 5th 12:30 pm
Huub
VSCF: "End of File"
Started By : Cchang
2 1569 Jun 3rd 1:04 pm
Cchang
Memory error when running Nwchem
Started By : USeifert
4 1748 Jun 2nd 12:36 am
USeifert
Running NWChem on KBr using LANL2DZ_ecp shoots error message into the .out file
Started By : Tatireddy
2 1675 May 28th 9:35 am
Tatireddy
xc_input: invalid format
Started By : Cchang
2 1883 May 23rd 10:36 am
Cchang
dft energy is too high !
Started By : Neo
0 1324 May 23rd 5:22 am
Neo
ga_scatter_acc:invalid i/j Error
Started By : Landau
5 1528 May 23rd 2:05 am
Landau
geom_cart_set: too few centers (examples/qmd/3carbo)
Started By : Stachon
2 10454 May 23rd 1:22 am
Stachon
K-points setting in PSPW
Started By : Gvtheen
0 1129 May 22nd 8:15 pm
Gvtheen
tce_c2_offs: MA problem
Started By : Vladimir
3 1846 May 21st 6:11 am
Vladimir
large basis set and printing MO
Started By : Jacekj
1 2460 May 13th 2:09 pm
Edoapra
Geometry optimization of Hydronium ion
Started By : Emh
2 2416 May 12th 2:55 pm
Emh
error while running code to dertermine energy between 2 non-bonded atoms
Started By : Neo
2 1606 May 9th 2:52 am
Neo
particle mesh ewald (PME) in MD module
Started By : Tpirojsi
0 1589 May 1st 3:05 pm
Tpirojsi
Convergence assumed when restarting with altered bq block
Started By : Twk
7 2631 Apr 30th 9:07 am
Twk
DFT-SIC: OEP calculations dont converge
Started By : Meffyx
3 1794 Apr 29th 6:50 am
Meffyx
Recognizes argument and quits
Started By : Davijosh
3 1098 Apr 28th 10:56 am
Edoapra
Homolytic dissociation of singlet lithium dimer
Started By : Kmh603
1 2059 Apr 28th 10:52 am
Edoapra
DFT calculation on spin-orbit couplings: Insufficient memory in ecp_int2
Started By : DanielaT
6 2107 Apr 25th 5:18 am
DanielaT
spherical basis set causes segmentation violation error?
Started By : Dongxia
4 1591 Apr 21st 5:03 pm
Edoapra
How to print the center of charge?
Started By : Ylniu
2 1165 Apr 17th 8:41 am
Huub
Calculation of spring constraint energy
Started By : Exbuhe
2 1314 Apr 15th 2:00 pm
Exbuhe
Error: Python input_parse with "spring bond" constraint
Started By : Exbuhe
6 1860 Apr 15th 5:13 am
Exbuhe

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