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

Jump to page 1Prev 2529303132333435Next 25Last

Thread Title	Replies	Views	Last Action
minimizing the forces on some atoms in the geometry	0	1378	Oct 21st 9:09 am Sravankumarkb
Dplot output charge density, total number of electron incorrect	4	4233	Oct 18th 5:32 am Yiy
job getting killed	5	1736	Oct 16th 3:15 pm Rsrikanth817
NWchem with Gotoblas2 but poor performance	4	2607	Oct 8th 3:25 pm Edoapra
Errors Running Nwchem 6.3	8	6112	Oct 8th 1:48 pm Tpirojsi
IO error message >Write Failed	1	2897	Oct 7th 3:15 pm Edoapra
nwchem error dft_gradient	6	2681	Oct 7th 2:19 pm Niri
nwchem output files and debug during execution	0	2615	Oct 1st 9:52 am Freephys
bizarre CCSD correlation energy	15	2425	Sep 28th 4:10 pm Gpw501
TCE calculation with symmetry specified encountering sym_center_map inconsistent error message	1	2021	Sep 25th 10:34 am Edoapra
difficulty optimizing both cell and coordinates in nwpw	0	1737	Sep 22nd 1:43 am Jbaltrus
sym_movecs_adapt error	1	1789	Sep 20th 12:27 pm Jbaltrus
error	2	2710	Sep 18th 12:05 pm Karteek
projecting small basis onto larger one	1	2131	Sep 16th 1:54 pm Edoapra
VELOCITY in CD calcs	0	1416	Sep 13th 3:12 pm Jbaltrus
CPHF does not converge	1	4037	Sep 12th 2:10 pm Edoapra
disable DFT parameter carryover	4	1926	Sep 12th 12:02 pm Jbaltrus
Disable density fitting	1	2526	Sep 11th 8:46 am Edoapra
Single iteration and dummy convergence	1	1863	Sep 9th 11:03 am Edoapra
Suggestion for memory and integral storage	0	1519	Sep 3rd 12:50 am Bob79
contrib/python: scan_input() -- relationship between reported and actual geometries?	2	3794	Aug 29th 4:23 pm Ohlincha
K-point sampling	1	1732	Aug 29th 10:32 am Edoapra
optimized energies	0	1332	Aug 28th 11:39 am Karteek
restart the optimization	1	5423	Aug 28th 9:30 am Edoapra
DFT failed	1	1622	Aug 28th 9:27 am Edoapra
Questions about the optimization algorithms	3	2242	Aug 21st 7:21 am Ivo

Forum >> NWChem's corner >> Running NWChem

Jump to page 1Prev 2529303132333435Next 25Last