Running NWChem

Announcement's	Replies	Views	Last Action
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
Error in NICS computation - hnd_giaox: geom_tag_to_element failed	4	1964	Jun 25th 4:32 pm Huub
Problem about plot of molecular orbital	1	1603	Jun 25th 1:57 pm Huub
Error restarting an optimisation	2	1229	Jun 24th 2:38 pm Ummacles
running CCSD(T) using TCE, ARMCI DASSERT fail	4	1834	Jun 16th 6:48 am Obm
rt-tddft silently refuses to restart,	1	2324	Jun 15th 4:48 am Obm
Is it possible to use CAM-PBE0 with Real Time TDDFT?	0	1492	Jun 13th 8:05 am Obm
Problems with parallel scaling	3	1980	Jun 12th 11:10 pm Vladimir
Spin-Orbit potential	2	1585	Jun 5th 8:13 pm Dan
armci_malloc:malloc 1 failed	7	3356	Jun 5th 6:10 pm Vladimir
bsse_energy: rtdb_put of nopen failed	5	1983	Jun 5th 12:30 pm Huub
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

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