Running NWChem

Announcement's	Replies	Views	Last Action
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

Jump to page 1Prev 2514151617181920Next 25Last

Thread Title	Replies	Views	Last Action
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?	9	1472	Nov 11th 10:20 am Edoapra
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

Forum >> NWChem's corner >> Running NWChem

Jump to page 1Prev 2514151617181920Next 25Last