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
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
Error in Geometry Optimization
5 1363 Jul 14th 1:59 pm
Edoapra
CDFT for dimer calculation
1 1274 Jul 9th 8:48 am
Jarvist
DFT running problem.
0 879 Jul 8th 12:17 am
Nesquik91
ERROR IN DFT OPTIMIZATION JOB
2 1416 Jul 6th 8:46 pm
Satvinder singh
Negative excitation energies with active-space CR-EOMCCSD
0 983 Jun 27th 7:58 am
Ewa
nfreq failed in task raman
2 1216 Jun 25th 11:15 pm
RamanRamanRaman
problem running on periodic system
0 795 Jun 23rd 8:36 am
Lorenzodona91
Error in prepare task.
0 1083 Jun 23rd 1:54 am
CFGrote

Forum >> NWChem's corner >> Running NWChem
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