Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3919 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5956 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
running CCSD(T) using TCE, ARMCI DASSERT fail
Started By : Zfang
4 1655 Jun 16th 5:48 am
Obm
rt-tddft silently refuses to restart,
Started By : Obm
1 2151 Jun 15th 3:48 am
Obm
Is it possible to use CAM-PBE0 with Real Time TDDFT?
Started By : Obm
0 1389 Jun 13th 7:05 am
Obm
Problems with parallel scaling
Started By : Stachon
3 1801 Jun 12th 10:10 pm
Vladimir
Spin-Orbit potential
Started By : Dan
2 1423 Jun 5th 7:13 pm
Dan
armci_malloc:malloc 1 failed
Started By : Vladimir
7 3109 Jun 5th 5:10 pm
Vladimir
bsse_energy: rtdb_put of nopen failed
Started By : Hhg
5 1754 Jun 5th 11:30 am
Huub
VSCF: "End of File"
Started By : Cchang
2 1650 Jun 3rd 12:04 pm
Cchang
Memory error when running Nwchem
Started By : USeifert
4 1836 Jun 1st 11:36 pm
USeifert
Running NWChem on KBr using LANL2DZ_ecp shoots error message into the .out file
Started By : Tatireddy
2 1762 May 28th 8:35 am
Tatireddy
xc_input: invalid format
Started By : Cchang
2 1956 May 23rd 9:36 am
Cchang
dft energy is too high !
Started By : Neo
0 1386 May 23rd 4:22 am
Neo
ga_scatter_acc:invalid i/j Error
Started By : Landau
5 1620 May 23rd 1:05 am
Landau
geom_cart_set: too few centers (examples/qmd/3carbo)
Started By : Stachon
2 10504 May 23rd 12:22 am
Stachon
K-points setting in PSPW
Started By : Gvtheen
0 1177 May 22nd 7:15 pm
Gvtheen
tce_c2_offs: MA problem
Started By : Vladimir
3 1921 May 21st 5:11 am
Vladimir
large basis set and printing MO
Started By : Jacekj
1 2588 May 13th 1:09 pm
Edoapra
Geometry optimization of Hydronium ion
Started By : Emh
2 3226 May 12th 1:55 pm
Emh
error while running code to dertermine energy between 2 non-bonded atoms
Started By : Neo
2 1684 May 9th 1:52 am
Neo
particle mesh ewald (PME) in MD module
Started By : Tpirojsi
0 1661 May 1st 2:05 pm
Tpirojsi
Convergence assumed when restarting with altered bq block
Started By : Twk
7 2726 Apr 30th 8:07 am
Twk
DFT-SIC: OEP calculations dont converge
Started By : Meffyx
3 1849 Apr 29th 5:50 am
Meffyx
Recognizes argument and quits
Started By : Davijosh
3 1142 Apr 28th 9:56 am
Edoapra
Homolytic dissociation of singlet lithium dimer
Started By : Kmh603
1 2162 Apr 28th 9:52 am
Edoapra
DFT calculation on spin-orbit couplings: Insufficient memory in ecp_int2
Started By : DanielaT
6 2209 Apr 25th 4:18 am
DanielaT

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