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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restarting VSCF calculation
0 1406 Sep 17th 10:43 am
Jdf
running nwchem on different networks (infiniband and our private interconnect)
1 1929 Sep 12th 4:16 pm
Edoapra
TIP3P water model in MD
2 4612 Sep 12th 3:36 pm
Tps
ERROR WHEN ADDING print debug
7 2694 Aug 24th 12:13 pm
Edoapra
one additional core than requested is used in mpi running of nwchem
3 2033 Aug 23rd 6:33 pm
Edoapra
Title length dependence?
1 1977 Aug 23rd 10:46 am
Cchang
Atoms missing from the geometry.
10 4148 Aug 22nd 6:09 pm
Bylaska
rsolv for water in "cosmo"
2 2112 Aug 21st 11:50 pm
Yjleedaniel
Atomic Charges from Car-Parrinello
0 1741 Aug 12th 4:51 pm
Dbinion
NWChem computation: multi-CPU run never converges
4 5017 Aug 6th 3:38 am
Jeronimo
NWChem Slower with Multithreading?
1 2326 Aug 2nd 10:53 am
Edoapra
Running a Parallel Job
7 3475 Aug 1st 12:52 pm
DouDou
Runtime database errors
3 2912 Jul 30th 11:07 am
Edoapra
Memory Consumption CISD/CCSD
3 2847 Jul 26th 1:08 am
Ch
IR-MP2 Calculation stops with error ival=10
4 5217 Jul 19th 4:06 pm
Johannes
restarting COSMO calculation
4 2282 Jul 18th 8:37 am
Martijn
Orbital swapping problem
8 3411 Jul 16th 5:46 pm
Bert
Run time error on multinode runs.
1 2211 Jul 16th 4:33 pm
Karol
grid_list: Too many quadrature shells
2 1778 Jul 2nd 3:19 pm
Vmeunier
On entry to DGEMM parameter number 3 had an illegal value
1 8535 Jul 2nd 2:25 pm
Bert
TDDFT restart in NWChem 6.1 - bgj_get_scf_dens: could not read mo vectors
3 2682 Jun 27th 2:48 pm
Niri
Counterpoise corrected MP2 optimization errors
0 2687 Jun 24th 3:07 am
Pollartp
Nwchem 6.1: Unable to open nwchem.nw --- appending .nw
7 4620 Jun 22nd 9:19 am
Bert
Change dielectric constant in gas-phase calculations
1 1944 Jun 20th 12:42 pm
Whoknows
tetrahedral distortion - why ?
2 4115 Jun 15th 11:07 am
Edward.deira
SODFT tutorial example failure.
3 2563 Jun 11th 2:09 pm
Bert

Forum >> NWChem's corner >> Running NWChem
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