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
Dunning's aug-cc basis set convergence
5 1384 Jan 16th 4:24 pm
Amalbavera
Issue with NWChem 6.6
0 1370 Jan 16th 2:05 am
JamesFlores
nwxc_input is not in this build of NWChem
1 858 Jan 11th 11:53 pm
Xiongyan21
Convergence problems with Au cluster1 2
19 8645 Jan 8th 9:28 pm
Xiongyan21
Start an NVE simulation from the last frame of NVT trajectory?
1 974 Jan 5th 6:34 am
Sean
Resuming NVT QMD simulation from last step completed
2 904 Dec 22nd 12:17 pm
Salle008
Periodic ab initio MD?
0 600 Dec 22nd 12:02 pm
Salle008
Fukui directive does not work
1 904 Nov 28th 10:15 am
Edoapra
What features use Scalapack in NWChem
1 1064 Nov 22nd 2:39 pm
Edoapra
CCSD(T) - error for scandium (quartet) energy calculation
9 1825 Nov 21st 7:32 am
Xiongyan21
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error
2 1702 Nov 8th 10:54 pm
Sriram.gs.1987
BSSE/ghost atom calculations with DFT-D3
2 1287 Nov 8th 1:37 am
Snoop
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
1 730 Nov 7th 11:43 am
Niri
Different MPI, different "Max. records in file"
1 1030 Nov 7th 11:17 am
Edoapra
Running benzene example
0 1025 Nov 3rd 8:13 pm
Azwaj11
How to add boundary conditions to a part of the system in nwpw model
1 760 Nov 2nd 4:30 am
Sean
Problems with CDFT and Becke populations (NWChem 6.6)
4 4274 Nov 1st 12:01 pm
MMassen
sym_map: no match for 1000*op+atom
2 1352 Oct 18th 9:12 pm
Douraku
Some energy difference between two input.
1 935 Oct 18th 6:03 pm
Edoapra
Collaboration on NWChem Models on Cloud Supercomputers
6 1070 Oct 12th 9:21 am
JenniferCarter
MK-CCSD on Kogence isn't much faster as expected.
3 938 Oct 10th 9:20 am
Vladimir
crystal optimize
1 930 Oct 5th 4:58 am
Sean
problems in the input file to do geometry optimization calculation using MP4
0 739 Oct 3rd 5:29 pm
Alison.pacheco
Errors when calculating the frequencies
3 1306 Sep 21st 9:58 am
Edoapra
TCE crashes when large number of virtuals is frozen
2 849 Sep 9th 6:38 am
Jmargraf
bsse calculation problem:
1 1197 Sep 5th 6:10 pm
Edoapra

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