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
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
pDoS (gaussian basis) output
 4 3721 Aug 14th 9:15 am
Cjh085
Default rsolv value in nwchem 6.3 vs earlier versions
 3 2293 Jul 30th 3:56 pm
Ohlincha
ARMCI DASSERT fail
 4 2378 Jul 29th 12:12 pm
Smv
particle mesh ewald
 0 1631 Jul 26th 2:01 am
Sacch
no scf iteration !
 6 3897 Jul 23rd 12:39 pm
Mnahali
NWChem 6.1.1 CCSD(T) parallel running
 1 3583 Jul 19th 12:34 pm
Edoapra
Nwchem 6.3 running in Parallel
 4 2532 Jul 19th 4:34 am
Anita
The number of independent basis
 1 1552 Jul 17th 6:27 pm
Edoapra

Forum >> NWChem's corner >> Running NWChem
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