Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 279 Dec 14th 1:51 pm
Edoapra

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ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
9 218 Jan 12th 8:10 am
Niri
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 48 Jan 11th 10:53 pm
Xiongyan21
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 2749 Jan 8th 8:28 pm
Xiongyan21
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 84 Jan 5th 5:34 am
Sean
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 137 Dec 22nd 11:17 am
Salle008
Periodic ab initio MD?
Started By : Salle008
0 52 Dec 22nd 11:02 am
Salle008
Incorrect Orbital Plot
Started By : Ryan81
0 106 Nov 30th 11:29 am
Ryan81
Fukui directive does not work
Started By : Anewton
1 109 Nov 28th 9:15 am
Edoapra
What features use Scalapack in NWChem
Started By : LonelySpooky
1 140 Nov 22nd 1:39 pm
Edoapra
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 284 Nov 21st 6:32 am
Xiongyan21
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error
Started By : Sriram.gs.1987
2 128 Nov 8th 9:54 pm
Sriram.gs.1987
BSSE/ghost atom calculations with DFT-D3
Started By : Snoop
2 123 Nov 8th 12:37 am
Snoop
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
Started By : Sriram.gs.1987
1 63 Nov 7th 10:43 am
Niri
Different MPI, different "Max. records in file"
Started By : Jfredin
1 91 Nov 7th 10:17 am
Edoapra
Running benzene example
Started By : Azwaj11
0 152 Nov 3rd 7:13 pm
Azwaj11
How to add boundary conditions to a part of the system in nwpw model
Started By : Liuwanqi
1 125 Nov 2nd 3:30 am
Sean
Problems with CDFT and Becke populations (NWChem 6.6)
Started By : Buchwj
4 1441 Nov 1st 11:01 am
MMassen
sym_map: no match for 1000*op+atom
Started By : Douraku
2 163 Oct 18th 8:12 pm
Douraku
Some energy difference between two input.
Started By : Lmihael
1 115 Oct 18th 5:03 pm
Edoapra
Collaboration on NWChem Models on Cloud Supercomputers
Started By : JenniferCarter
6 212 Oct 12th 8:21 am
JenniferCarter
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 164 Oct 10th 8:20 am
Vladimir
crystal optimize
Started By : Miblyf
1 142 Oct 5th 3:58 am
Sean
Optimized geometry is different from G09 or Quantum espresso.
Started By : Ghoshnaren13
0 97 Oct 4th 10:08 pm
Ghoshnaren13
problems in the input file to do geometry optimization calculation using MP4
Started By : Alison.pacheco
0 122 Oct 3rd 4:29 pm
Alison.pacheco
Errors when calculating the frequencies
Started By : Cjinf0614
3 228 Sep 21st 8:58 am
Edoapra
TCE crashes when large number of virtuals is frozen
Started By : Jmargraf
2 163 Sep 9th 5:38 am
Jmargraf

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