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
DFT Frequency Analysis failing on Infiniband Cluster
9 2729 Jul 18th 4:23 pm
Edoapra
Running QM/MM calculation by charmm on ubuntu 12.04
10 4529 Jul 16th 7:06 pm
Zll
NEB problem
4 1877 Jul 15th 8:36 am
Pavlo4
Solvent
0 1239 Jul 8th 11:38 pm
Fariba4
Periodic systems
0 1154 Jul 8th 11:34 pm
Fariba4
BSSE monomers with different multiplicity
2 2313 Jul 7th 7:03 am
Guillaume
defining multi-atom monomers for BSSE
0 1383 Jul 7th 5:00 am
Neo
Freq calculation fails
2 1786 Jun 27th 2:56 pm
Sollebac
parameter ot of range in legendre_lm
3 1526 Jun 27th 10:18 am
Mernst
Error in NICS computation - hnd_giaox: geom_tag_to_element failed
4 1963 Jun 25th 4:32 pm
Huub
Problem about plot of molecular orbital
1 1602 Jun 25th 1:57 pm
Huub
Error restarting an optimisation
2 1228 Jun 24th 2:38 pm
Ummacles
running CCSD(T) using TCE, ARMCI DASSERT fail
4 1833 Jun 16th 6:48 am
Obm
rt-tddft silently refuses to restart,
1 2323 Jun 15th 4:48 am
Obm
Is it possible to use CAM-PBE0 with Real Time TDDFT?
0 1491 Jun 13th 8:05 am
Obm
Problems with parallel scaling
3 1979 Jun 12th 11:10 pm
Vladimir
Spin-Orbit potential
2 1584 Jun 5th 8:13 pm
Dan
armci_malloc:malloc 1 failed
7 3355 Jun 5th 6:10 pm
Vladimir
bsse_energy: rtdb_put of nopen failed
5 1982 Jun 5th 12:30 pm
Huub
VSCF: "End of File"
2 1896 Jun 3rd 1:04 pm
Cchang
Memory error when running Nwchem
4 2031 Jun 2nd 12:36 am
USeifert
Running NWChem on KBr using LANL2DZ_ecp shoots error message into the .out file
2 1931 May 28th 9:35 am
Tatireddy
xc_input: invalid format
2 2193 May 23rd 10:36 am
Cchang
dft energy is too high !
0 1550 May 23rd 5:22 am
Neo
ga_scatter_acc:invalid i/j Error
5 1856 May 23rd 2:05 am
Landau

Forum >> NWChem's corner >> Running NWChem
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