Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 284 Dec 14th 1:51 pm
Edoapra

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Bug during b3lyp optimization
Started By : Rintontin
13 683 Nov 8th 5:00 pm
Edoapra
Docker container for nwchem.
Started By : Vladimir
2 730 Oct 27th 11:41 pm
Vladimir
B3LYP-D3(BJ) support for X atoms
Started By : Statics
2 941 Oct 18th 9:32 am
Statics
vrange nnbf - Out of memory events?
Started By : ClickChemist
4 822 Sep 22nd 11:13 am
ClickChemist
problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 975 Sep 22nd 6:13 am
Lujb15
running ccsd(t) yields ccsd_t communication error
Started By : Fulvio.ciriaco
3 715 Sep 21st 2:18 pm
Jhammond
restart tce ccsd(t) geometry optimization
Started By : Tranvantan
1 709 Sep 21st 2:16 pm
Jhammond
2emet and initial wf from DFT
Started By : Obm
2 473 Sep 21st 1:58 pm
Jhammond
NWChem suddenly started to crash with SIGSEGV.
Started By : Douraku
3 1088 Sep 21st 1:54 pm
Jhammond
"ccsd_t: MA error sgl"
Started By : Chiensh
6 520 Sep 21st 1:36 pm
Jhammond
generation of log file
Started By : Satvinder singh
1 507 Sep 6th 8:07 am
Sean
how to fix cookie missing error-nwchem_6.0
Started By : Neo
0 615 Sep 1st 11:45 pm
Neo
Selected CI from a previous MCSCF computation error - 2
Started By : Himadride
0 425 Aug 28th 6:20 am
Himadride
"rtdb_open old failed" on BG/Q when old rtdb file exists
Started By : Buchwj
2 511 Aug 26th 1:05 pm
Edoapra
Selected CI from a previous MCSCF computation error
Started By : Himadride
0 364 Aug 25th 8:53 pm
Himadride
"shm_create" problem running on parallel nodes
Started By : Maxjr
10 519 Aug 16th 5:29 am
Maxjr
Error in IR calculation
Started By : Satvinder singh
1 422 Aug 11th 8:44 am
Edoapra
incosistent DFT energies
Started By : Afdemoura
2 363 Aug 10th 4:48 am
Afdemoura
trouble with M06-2X
Started By : Faklerus
6 569 Aug 1st 2:22 am
Faklerus
DPLOT errors, movecs question
Started By : Checksum
3 604 Jul 28th 11:36 am
Sean
How to calculate polarizability
Started By : NWfmohri
4 654 Jul 27th 4:14 pm
NWfmohri
running Nwchem in parallel
Started By : Neo
4 579 Jul 27th 8:55 am
Neo
How to specify TZ (Dunning) in an input file.
Started By : NWfmohri
3 368 Jul 18th 7:47 am
Sean
Error in Geometry Optimization
Started By : Natalia
5 493 Jul 14th 12:59 pm
Edoapra
CDFT for dimer calculation
Started By : Xw213
1 470 Jul 9th 7:48 am
Jarvist

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