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

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Thread Title	Replies	Views	Last Action
Different symmetry group for TCE and geometry optimisation	2	985	Dec 29th 6:37 am Vladimir
Multicore convergence problem	8	1545	Dec 26th 3:44 pm Extremis
Program received signal SIGSEGV	0	1195	Dec 23rd 12:24 am Neo
error with pd and its STO input and output, Should I add "vectors output h2o.mo"Thank you very much!	6	1241	Dec 1st 4:16 pm Edoapra
Ri-DFT deviations and error with gradient calculation	3	2259	Dec 1st 3:40 pm Edoapra
RT-TDDFT with water (based on a tutorial) not working	5	1825	Nov 30th 2:04 pm Dudektria
frequencies: no mirroring in shellfockbld	5	1521	Nov 29th 4:41 pm Dudektria
Problem with runnig Nwchem in Linux Mint 18	3	1403	Nov 21st 11:43 am Hal
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?	9	1470	Nov 11th 10:20 am Edoapra
Problem with number of atoms in BSSE DFT calculations	2	978	Nov 10th 11:40 am Orestis
converged movecs and number of parallel processes	2	987	Nov 9th 7:38 pm Edoapra
Bug during b3lyp optimization	13	1798	Nov 8th 6:00 pm Edoapra
Docker container for nwchem.	2	2974	Oct 28th 12:41 am Vladimir
B3LYP-D3(BJ) support for X atoms	2	2567	Oct 18th 10:32 am Statics
vrange nnbf - Out of memory events?	4	1585	Sep 22nd 12:13 pm ClickChemist
problem about the setting temperature in car parrinello iteration	3	1766	Sep 22nd 7:13 am Lujb15
running ccsd(t) yields ccsd_t communication error	3	1608	Sep 21st 3:18 pm Jhammond
restart tce ccsd(t) geometry optimization	1	1640	Sep 21st 3:16 pm Jhammond
2emet and initial wf from DFT	2	1276	Sep 21st 2:58 pm Jhammond
NWChem suddenly started to crash with SIGSEGV.	3	2661	Sep 21st 2:54 pm Jhammond
"ccsd_t: MA error sgl"	6	1695	Sep 21st 2:36 pm Jhammond
generation of log file	1	1125	Sep 6th 9:07 am Sean
how to fix cookie missing error-nwchem_6.0	0	1261	Sep 2nd 12:45 am Neo
Selected CI from a previous MCSCF computation error - 2	0	892	Aug 28th 7:20 am Himadride
"rtdb_open old failed" on BG/Q when old rtdb file exists	2	1316	Aug 26th 2:05 pm Edoapra
Selected CI from a previous MCSCF computation error	0	850	Aug 25th 9:53 pm Himadride

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