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
What features use Scalapack in NWChem	1	1063	Nov 22nd 2:39 pm Edoapra
CCSD(T) - error for scandium (quartet) energy calculation	9	1824	Nov 21st 7:32 am Xiongyan21
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error	2	1701	Nov 8th 10:54 pm Sriram.gs.1987
BSSE/ghost atom calculations with DFT-D3	2	1286	Nov 8th 1:37 am Snoop
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP	1	729	Nov 7th 11:43 am Niri
Different MPI, different "Max. records in file"	1	1029	Nov 7th 11:17 am Edoapra
Running benzene example	0	1024	Nov 3rd 8:13 pm Azwaj11
How to add boundary conditions to a part of the system in nwpw model	1	759	Nov 2nd 4:30 am Sean
Problems with CDFT and Becke populations (NWChem 6.6)	4	4273	Nov 1st 12:01 pm MMassen
sym_map: no match for 1000*op+atom	2	1351	Oct 18th 9:12 pm Douraku
Some energy difference between two input.	1	934	Oct 18th 6:03 pm Edoapra
Collaboration on NWChem Models on Cloud Supercomputers	6	1069	Oct 12th 9:21 am JenniferCarter
MK-CCSD on Kogence isn't much faster as expected.	3	937	Oct 10th 9:20 am Vladimir
crystal optimize	1	929	Oct 5th 4:58 am Sean
problems in the input file to do geometry optimization calculation using MP4	0	738	Oct 3rd 5:29 pm Alison.pacheco
Errors when calculating the frequencies	3	1305	Sep 21st 9:58 am Edoapra
TCE crashes when large number of virtuals is frozen	2	848	Sep 9th 6:38 am Jmargraf
bsse calculation problem:	1	1196	Sep 5th 6:10 pm Edoapra
Calculation singlet biradical energy of large structure	2	1102	Aug 29th 10:30 am Zww9
NWChem MPI-PR does not work with OpenMPI 2.1.1.	0	1242	Aug 29th 12:56 am Chiensh
An error related to the specified geometry in NWPW model	1	915	Aug 28th 4:40 am Sean
NWChem (development version) on KNL+Infiniband	1	1335	Aug 22nd 8:00 pm Chiensh
"stack smashing detected" for direct CCSD (development version)	1	1454	Aug 22nd 7:58 pm Chiensh
NWChem not recognising converged = true	0	561	Aug 14th 3:20 am Jhs5rjs
ignore error if movecs file not read	0	716	Aug 13th 1:54 am Jhs5rjs
An error in XYZ_PATH calculaion for the String method	0	651	Aug 11th 8:07 pm NWfmohri

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