Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1373 Dec 14th 2:51 pm
Edoapra

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Number of MPI Task Per Note when ARMCI_NETWORK=OpenIB and MCDRAM
Started By : Chiensh
1 244 Jan 22nd 10:35 am
Edoapra
Calculation of SO-Potential from ECP?
Started By : Sparks
4 219 Jan 19th 10:25 am
Sparks
Calculation of SO-Potential from ECP?
Started By : Sparks
0 160 Jan 17th 8:27 am
Sparks
Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 433 Jan 16th 4:24 pm
Amalbavera
Issue with NWChem 6.6
Started By : JamesFlores
0 640 Jan 16th 2:05 am
JamesFlores
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 220 Jan 11th 11:53 pm
Xiongyan21
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 4159 Jan 8th 9:28 pm
Xiongyan21
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 373 Jan 5th 6:34 am
Sean
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 335 Dec 22nd 12:17 pm
Salle008
Periodic ab initio MD?
Started By : Salle008
0 162 Dec 22nd 12:02 pm
Salle008
Fukui directive does not work
Started By : Anewton
1 290 Nov 28th 10:15 am
Edoapra
What features use Scalapack in NWChem
Started By : LonelySpooky
1 335 Nov 22nd 2:39 pm
Edoapra
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 792 Nov 21st 7:32 am
Xiongyan21
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error
Started By : Sriram.gs.1987
2 418 Nov 8th 10:54 pm
Sriram.gs.1987
BSSE/ghost atom calculations with DFT-D3
Started By : Snoop
2 412 Nov 8th 1:37 am
Snoop
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
Started By : Sriram.gs.1987
1 251 Nov 7th 11:43 am
Niri
Different MPI, different "Max. records in file"
Started By : Jfredin
1 306 Nov 7th 11:17 am
Edoapra
Running benzene example
Started By : Azwaj11
0 417 Nov 3rd 8:13 pm
Azwaj11
How to add boundary conditions to a part of the system in nwpw model
Started By : Liuwanqi
1 256 Nov 2nd 4:30 am
Sean
Problems with CDFT and Becke populations (NWChem 6.6)
Started By : Buchwj
4 1994 Nov 1st 12:01 pm
MMassen
sym_map: no match for 1000*op+atom
Started By : Douraku
2 509 Oct 18th 9:12 pm
Douraku
Some energy difference between two input.
Started By : Lmihael
1 365 Oct 18th 6:03 pm
Edoapra
Collaboration on NWChem Models on Cloud Supercomputers
Started By : JenniferCarter
6 448 Oct 12th 9:21 am
JenniferCarter
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 360 Oct 10th 9:20 am
Vladimir
crystal optimize
Started By : Miblyf
1 317 Oct 5th 4:58 am
Sean

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