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
Suggested values for ewald_ncut and ewald_rcut	0	1639	Nov 9th 1:46 pm Tholme
getting started with NWCHEM	4	1550	Nov 6th 6:13 am Freddy
CPHF error: "could not allocate g_fock 555"	2	2339	Nov 5th 12:34 am DaniilKh
Nwchem is different from molpro in HF calculation about small atoms	0	1285	Nov 2nd 3:25 am Sunnybunny
error "geom_input: too many centers? 3000"	1	1622	Nov 1st 9:33 am Edoapra
Error in CPHF module during SCF hessian calculaciton	0	1636	Oct 30th 4:19 pm DaniilKh
embed charges bq in NWCHEM	1	2196	Oct 29th 3:49 pm Niri
pseudopotential is not correctly formatted:O.vpp	0	1852	Oct 29th 2:56 am Sravankumarkb
potential energy scan over a bond fails	1	2539	Oct 28th 12:01 pm Edoapra
"dft_input: unknown directive" in ONIOM jobs	1	2510	Oct 28th 11:38 am Edoapra
hnd_opt: no geometry 911 error	1	1892	Oct 28th 8:29 am Edoapra
error : sym_center_map is inconsistent with requested accuracy	0	1914	Oct 25th 11:13 am Sravankumarkb
kr_malloc failed	4	2136	Oct 22nd 1:33 am Jbaltrus
minimizing the forces on some atoms in the geometry	0	1380	Oct 21st 9:09 am Sravankumarkb
Dplot output charge density, total number of electron incorrect	4	4235	Oct 18th 5:32 am Yiy
job getting killed	5	1738	Oct 16th 3:15 pm Rsrikanth817
NWchem with Gotoblas2 but poor performance	4	2609	Oct 8th 3:25 pm Edoapra
Errors Running Nwchem 6.3	8	6114	Oct 8th 1:48 pm Tpirojsi
IO error message >Write Failed	1	2899	Oct 7th 3:15 pm Edoapra
nwchem error dft_gradient	6	2683	Oct 7th 2:19 pm Niri
nwchem output files and debug during execution	0	2617	Oct 1st 9:52 am Freephys
bizarre CCSD correlation energy	15	2427	Sep 28th 4:10 pm Gpw501
TCE calculation with symmetry specified encountering sym_center_map inconsistent error message	1	2023	Sep 25th 10:34 am Edoapra
difficulty optimizing both cell and coordinates in nwpw	0	1739	Sep 22nd 1:43 am Jbaltrus
sym_movecs_adapt error	1	1791	Sep 20th 12:27 pm Jbaltrus

Forum >> NWChem's corner >> Running NWChem

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