Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3140 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5239 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
restart tce ccsd(t) geometry optimization
Started By : Tranvantan
1 1292 Sep 21st 3:16 pm
Jhammond
2emet and initial wf from DFT
Started By : Obm
2 989 Sep 21st 2:58 pm
Jhammond
NWChem suddenly started to crash with SIGSEGV.
Started By : Douraku
3 2239 Sep 21st 2:54 pm
Jhammond
"ccsd_t: MA error sgl"
Started By : Chiensh
6 1287 Sep 21st 2:36 pm
Jhammond
generation of log file
Started By : Satvinder singh
1 899 Sep 6th 9:07 am
Sean
how to fix cookie missing error-nwchem_6.0
Started By : Neo
0 1070 Sep 2nd 12:45 am
Neo
Selected CI from a previous MCSCF computation error - 2
Started By : Himadride
0 745 Aug 28th 7:20 am
Himadride
"rtdb_open old failed" on BG/Q when old rtdb file exists
Started By : Buchwj
2 1007 Aug 26th 2:05 pm
Edoapra
Selected CI from a previous MCSCF computation error
Started By : Himadride
0 679 Aug 25th 9:53 pm
Himadride
"shm_create" problem running on parallel nodes
Started By : Maxjr
10 1063 Aug 16th 6:29 am
Maxjr
Error in IR calculation
Started By : Satvinder singh
1 810 Aug 11th 9:44 am
Edoapra
incosistent DFT energies
Started By : Afdemoura
2 825 Aug 10th 5:48 am
Afdemoura
trouble with M06-2X
Started By : Faklerus
6 1248 Aug 1st 3:22 am
Faklerus
DPLOT errors, movecs question
Started By : Checksum
3 1402 Jul 28th 12:36 pm
Sean
How to calculate polarizability
Started By : NWfmohri
4 1498 Jul 27th 5:14 pm
NWfmohri
running Nwchem in parallel
Started By : Neo
4 1396 Jul 27th 9:55 am
Neo
How to specify TZ (Dunning) in an input file.
Started By : NWfmohri
3 750 Jul 18th 8:47 am
Sean
Error in Geometry Optimization
Started By : Natalia
5 1042 Jul 14th 1:59 pm
Edoapra
CDFT for dimer calculation
Started By : Xw213
1 896 Jul 9th 8:48 am
Jarvist
DFT running problem.
Started By : Nesquik91
0 723 Jul 8th 12:17 am
Nesquik91
ERROR IN DFT OPTIMIZATION JOB
Started By : Satvinder
2 1037 Jul 6th 8:46 pm
Satvinder singh
Negative excitation energies with active-space CR-EOMCCSD
Started By : Ewa
0 778 Jun 27th 7:58 am
Ewa
nfreq failed in task raman
Started By : RamanRamanRaman
2 953 Jun 25th 11:15 pm
RamanRamanRaman
problem running on periodic system
Started By : Lorenzodona91
0 630 Jun 23rd 8:36 am
Lorenzodona91
Error in prepare task.
Started By : CFGrote
0 883 Jun 23rd 1:54 am
CFGrote
PSPW_dplot not producing Gaussian cube file
Started By : Egarr93
2 720 Jun 22nd 8:56 pm
Egarr93

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