Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1377 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
converged movecs and number of parallel processes
Started By : Zyzhang
2 589 Nov 9th 7:38 pm
Edoapra
Bug during b3lyp optimization
Started By : Rintontin
13 1035 Nov 8th 6:00 pm
Edoapra
Docker container for nwchem.
Started By : Vladimir
2 1222 Oct 28th 12:41 am
Vladimir
B3LYP-D3(BJ) support for X atoms
Started By : Statics
2 1294 Oct 18th 10:32 am
Statics
vrange nnbf - Out of memory events?
Started By : ClickChemist
4 1119 Sep 22nd 12:13 pm
ClickChemist
problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 1276 Sep 22nd 7:13 am
Lujb15
running ccsd(t) yields ccsd_t communication error
Started By : Fulvio.ciriaco
3 933 Sep 21st 3:18 pm
Jhammond
restart tce ccsd(t) geometry optimization
Started By : Tranvantan
1 903 Sep 21st 3:16 pm
Jhammond
2emet and initial wf from DFT
Started By : Obm
2 654 Sep 21st 2:58 pm
Jhammond
NWChem suddenly started to crash with SIGSEGV.
Started By : Douraku
3 1690 Sep 21st 2:54 pm
Jhammond
"ccsd_t: MA error sgl"
Started By : Chiensh
6 791 Sep 21st 2:36 pm
Jhammond
generation of log file
Started By : Satvinder singh
1 684 Sep 6th 9:07 am
Sean
how to fix cookie missing error-nwchem_6.0
Started By : Neo
0 818 Sep 2nd 12:45 am
Neo
Selected CI from a previous MCSCF computation error - 2
Started By : Himadride
0 580 Aug 28th 7:20 am
Himadride
"rtdb_open old failed" on BG/Q when old rtdb file exists
Started By : Buchwj
2 718 Aug 26th 2:05 pm
Edoapra
Selected CI from a previous MCSCF computation error
Started By : Himadride
0 523 Aug 25th 9:53 pm
Himadride
"shm_create" problem running on parallel nodes
Started By : Maxjr
10 778 Aug 16th 6:29 am
Maxjr
Error in IR calculation
Started By : Satvinder singh
1 591 Aug 11th 9:44 am
Edoapra
incosistent DFT energies
Started By : Afdemoura
2 541 Aug 10th 5:48 am
Afdemoura
trouble with M06-2X
Started By : Faklerus
6 853 Aug 1st 3:22 am
Faklerus
DPLOT errors, movecs question
Started By : Checksum
3 913 Jul 28th 12:36 pm
Sean
How to calculate polarizability
Started By : NWfmohri
4 1026 Jul 27th 5:14 pm
NWfmohri
running Nwchem in parallel
Started By : Neo
4 844 Jul 27th 9:55 am
Neo
How to specify TZ (Dunning) in an input file.
Started By : NWfmohri
3 518 Jul 18th 8:47 am
Sean
Error in Geometry Optimization
Started By : Natalia
5 706 Jul 14th 1:59 pm
Edoapra

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