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
kr_malloc failed	4	2135	Oct 22nd 1:33 am Jbaltrus
minimizing the forces on some atoms in the geometry	0	1379	Oct 21st 9:09 am Sravankumarkb
Dplot output charge density, total number of electron incorrect	4	4234	Oct 18th 5:32 am Yiy
job getting killed	5	1737	Oct 16th 3:15 pm Rsrikanth817
NWchem with Gotoblas2 but poor performance	4	2608	Oct 8th 3:25 pm Edoapra
Errors Running Nwchem 6.3	8	6113	Oct 8th 1:48 pm Tpirojsi
IO error message >Write Failed	1	2898	Oct 7th 3:15 pm Edoapra
nwchem error dft_gradient	6	2682	Oct 7th 2:19 pm Niri
nwchem output files and debug during execution	0	2616	Oct 1st 9:52 am Freephys
bizarre CCSD correlation energy	15	2426	Sep 28th 4:10 pm Gpw501
TCE calculation with symmetry specified encountering sym_center_map inconsistent error message	1	2022	Sep 25th 10:34 am Edoapra
difficulty optimizing both cell and coordinates in nwpw	0	1738	Sep 22nd 1:43 am Jbaltrus
sym_movecs_adapt error	1	1790	Sep 20th 12:27 pm Jbaltrus
error	2	2711	Sep 18th 12:05 pm Karteek
projecting small basis onto larger one	1	2132	Sep 16th 1:54 pm Edoapra
VELOCITY in CD calcs	0	1417	Sep 13th 3:12 pm Jbaltrus
CPHF does not converge	1	4038	Sep 12th 2:10 pm Edoapra
disable DFT parameter carryover	4	1927	Sep 12th 12:02 pm Jbaltrus
Disable density fitting	1	2527	Sep 11th 8:46 am Edoapra
Single iteration and dummy convergence	1	1864	Sep 9th 11:03 am Edoapra
Suggestion for memory and integral storage	0	1520	Sep 3rd 12:50 am Bob79
contrib/python: scan_input() -- relationship between reported and actual geometries?	2	3795	Aug 29th 4:23 pm Ohlincha
K-point sampling	1	1733	Aug 29th 10:32 am Edoapra
optimized energies	0	1333	Aug 28th 11:39 am Karteek
restart the optimization	1	5424	Aug 28th 9:30 am Edoapra

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