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
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
Single iteration and dummy convergence
 1 1865 Sep 9th 11:03 am
Edoapra
Suggestion for memory and integral storage
 0 1521 Sep 3rd 12:50 am
Bob79
contrib/python: scan_input() -- relationship between reported and actual geometries?
 2 3796 Aug 29th 4:23 pm
Ohlincha
K-point sampling
 1 1734 Aug 29th 10:32 am
Edoapra
optimized energies
 0 1334 Aug 28th 11:39 am
Karteek
restart the optimization
 1 5425 Aug 28th 9:30 am
Edoapra
DFT failed
 1 1624 Aug 28th 9:27 am
Edoapra
Questions about the optimization algorithms
 3 2244 Aug 21st 7:21 am
Ivo
response property of cation
 3 3231 Aug 19th 6:26 pm
Jhammond
Parallel using nwchem
 2 1619 Aug 15th 12:19 am
Hee

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