Running NWChem

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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
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
error
 2 2712 Sep 18th 12:05 pm
Karteek
projecting small basis onto larger one
 1 2133 Sep 16th 1:54 pm
Edoapra
VELOCITY in CD calcs
 0 1418 Sep 13th 3:12 pm
Jbaltrus
CPHF does not converge
 1 4039 Sep 12th 2:10 pm
Edoapra
disable DFT parameter carryover
 4 1928 Sep 12th 12:02 pm
Jbaltrus
Disable density fitting
 1 2528 Sep 11th 8:46 am
Edoapra

Forum >> NWChem's corner >> Running NWChem
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