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
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
DFT failed
1 1623 Aug 28th 9:27 am
Edoapra
Questions about the optimization algorithms
3 2243 Aug 21st 7:21 am
Ivo
response property of cation
3 3230 Aug 19th 6:26 pm
Jhammond

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2529303132333435Next 25Last