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
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
Question about the spin-orbital coupling in DFT.	0	1737	Apr 14th 7:03 pm Ylniu
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

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