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
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
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

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