Running NWChem

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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
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
std input
0 813 Aug 3rd 4:52 pm
P99
optimization in qmd problem
1 852 Jul 28th 6:31 am
Sean

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