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
convergence issue in CPHF: lkain	1	1703	Apr 14th 1:04 pm Leboss
convergence issue in CPHF: lkain	0	1231	Apr 14th 1:01 pm Leboss
Question about the Deallocation function in Memory Allocator.	1	1595	Apr 14th 9:47 am Edoapra
Water and gas phase environment	2	1408	Apr 13th 4:37 am PRASH KUR
error: Segmentation fault.	7	4687	Apr 11th 6:35 pm Frank.ramirez
Error generating Au pseudopotentials	0	1387	Apr 10th 3:53 am Atzh
Question about flipping of molecular orbital coefficients in DFT.	2	1924	Apr 10th 3:11 am Ylniu
movecs_fragment: open shell mismatch	1	2740	Apr 9th 12:07 am Huub
TCE Frequencies calculation	1	1790	Apr 8th 11:51 pm Huub
MCSCF calculation of a lithium triplet dimer (edited on April 7th)	1	2969	Apr 8th 11:40 pm Huub
error related to the specified geometry	1	2971	Apr 2nd 10:37 am Niri
parallel crash	2	1712	Mar 22nd 3:40 pm Sollebac
Car-Parinello Run Error	1	1317	Mar 18th 9:26 am Edoapra
PSPW input for geometry optimization	0	1344	Mar 17th 11:29 am Aggie2015
"sym_geom_project: sym_center_map is inconsistent with requested accuracy" Error	3	2607	Mar 15th 9:36 am Mhiranya
XYZ output from Stepper	1	1544	Mar 13th 8:28 am Edoapra
Geometry optimization with frozen atom	2	1905	Mar 13th 2:32 am Guillaume
Simulation cell error (posted by Aggie2015)	1	2602	Mar 10th 3:37 pm Edoapra
Can not run metadynamic using nwchem.6.3.2013-05-28 Maybe a bug	1	1452	Feb 20th 6:07 pm Lyzhao
PSPW_dplot shifting coordinates	0	1209	Feb 20th 2:09 pm Nickcc20
MP2 on BlueGene/Q BGP - scaling, crashes and the rest	0	1527	Feb 13th 3:13 am Cdhogan
How to bring wall time closer to cpu time	2	3107	Feb 12th 2:12 pm Mlee33
pnga_create_config:ga_set_data:wrong dimension specified	2	2490	Feb 9th 8:19 pm Kmh603
error on single point unrestricted dft calculation	1	1857	Jan 28th 11:24 am Edoapra
I get error message 'Numerical result out of range' after 8-9 ours running	2	5923	Jan 26th 7:51 pm Luisjromero
How to calculate electrostatic potential map?	0	1573	Jan 26th 7:45 pm Luisjromero

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