Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 39 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2070 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2192 Jan 28th 1:50 pm
Edoapra

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Thread Title Replies Views Last Action
Incorrect Orbital Plot
Started By : Ryan81
0 41 Nov 30th 11:29 am
Ryan81
Fukui directive does not work
Started By : Anewton
1 44 Nov 28th 9:15 am
Edoapra
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
4 92 Nov 27th 6:16 pm
Xiongyan21
What features use Scalapack in NWChem
Started By : LonelySpooky
1 57 Nov 22nd 1:39 pm
Edoapra
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 128 Nov 21st 6:32 am
Xiongyan21
Resuming NVT QMD simulation from last step completed
Started By : Salle008
1 55 Nov 17th 4:05 am
Sean
relaxed CCSD density matrix
Started By : Kaunlao
0 43 Nov 13th 10:42 am
Kaunlao
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error
Started By : Sriram.gs.1987
2 56 Nov 8th 9:54 pm
Sriram.gs.1987
BSSE/ghost atom calculations with DFT-D3
Started By : Snoop
2 62 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 36 Nov 7th 10:43 am
Niri
Different MPI, different "Max. records in file"
Started By : Jfredin
1 37 Nov 7th 10:17 am
Edoapra
Running benzene example
Started By : Azwaj11
0 48 Nov 3rd 7:13 pm
Azwaj11
How to add boundary conditions to a part of the system in nwpw model
Started By : Liuwanqi
1 68 Nov 2nd 3:30 am
Sean
Problems with CDFT and Becke populations (NWChem 6.6)
Started By : Buchwj
4 1273 Nov 1st 11:01 am
MMassen
sym_map: no match for 1000*op+atom
Started By : Douraku
2 82 Oct 18th 8:12 pm
Douraku
Some energy difference between two input.
Started By : Lmihael
1 48 Oct 18th 5:03 pm
Edoapra
Collaboration on NWChem Models on Cloud Supercomputers
Started By : JenniferCarter
6 139 Oct 12th 8:21 am
JenniferCarter
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 94 Oct 10th 8:20 am
Vladimir
ccsd(t) problem
Started By : Miblyf
1 63 Oct 8th 12:47 am
Miblyf
crystal optimize
Started By : Miblyf
1 87 Oct 5th 3:58 am
Sean
Optimized geometry is different from G09 or Quantum espresso.
Started By : Ghoshnaren13
0 61 Oct 4th 10:08 pm
Ghoshnaren13
problems in the input file to do geometry optimization calculation using MP4
Started By : Alison.pacheco
0 63 Oct 3rd 4:29 pm
Alison.pacheco
Errors when calculating the frequencies
Started By : Cjinf0614
3 152 Sep 21st 8:58 am
Edoapra
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
17 2162 Sep 9th 7:06 pm
Xiongyan21
TCE crashes when large number of virtuals is frozen
Started By : Jmargraf
2 92 Sep 9th 5:38 am
Jmargraf

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