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
Problem with number of atoms in BSSE DFT calculations
 2 980 Nov 10th 11:40 am
Orestis
converged movecs and number of parallel processes
 2 989 Nov 9th 7:38 pm
Edoapra
Bug during b3lyp optimization
 13 1800 Nov 8th 6:00 pm
Edoapra
Docker container for nwchem.
 2 2976 Oct 28th 12:41 am
Vladimir
B3LYP-D3(BJ) support for X atoms
 2 2569 Oct 18th 10:32 am
Statics
vrange nnbf - Out of memory events?
 4 1587 Sep 22nd 12:13 pm
ClickChemist
problem about the setting temperature in car parrinello iteration
 3 1768 Sep 22nd 7:13 am
Lujb15
running ccsd(t) yields ccsd_t communication error
 3 1610 Sep 21st 3:18 pm
Jhammond
restart tce ccsd(t) geometry optimization
 1 1642 Sep 21st 3:16 pm
Jhammond
2emet and initial wf from DFT
 2 1278 Sep 21st 2:58 pm
Jhammond
NWChem suddenly started to crash with SIGSEGV.
 3 2663 Sep 21st 2:54 pm
Jhammond
"ccsd_t: MA error sgl"
 6 1697 Sep 21st 2:36 pm
Jhammond
generation of log file
 1 1127 Sep 6th 9:07 am
Sean
how to fix cookie missing error-nwchem_6.0
 0 1263 Sep 2nd 12:45 am
Neo
Selected CI from a previous MCSCF computation error - 2
 0 894 Aug 28th 7:20 am
Himadride
"rtdb_open old failed" on BG/Q when old rtdb file exists
 2 1318 Aug 26th 2:05 pm
Edoapra
Selected CI from a previous MCSCF computation error
 0 852 Aug 25th 9:53 pm
Himadride
"shm_create" problem running on parallel nodes
 10 1261 Aug 16th 6:29 am
Maxjr
Error in IR calculation
 1 1082 Aug 11th 9:44 am
Edoapra
incosistent DFT energies
 2 1043 Aug 10th 5:48 am
Afdemoura
trouble with M06-2X
 6 1591 Aug 1st 3:22 am
Faklerus
DPLOT errors, movecs question
 3 1783 Jul 28th 12:36 pm
Sean
How to calculate polarizability
 4 2050 Jul 27th 5:14 pm
NWfmohri
running Nwchem in parallel
 4 2021 Jul 27th 9:55 am
Neo
How to specify TZ (Dunning) in an input file.
 3 981 Jul 18th 8:47 am
Sean

Forum >> NWChem's corner >> Running NWChem
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