Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
MPI error when running Metadynamics example
 2 932 Jan 31st 4:41 pm
Salle008
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
 6 1058 Jan 31st 4:40 pm
Salle008
Using the PW86 + PBE XC functional with XDM in nwchem
 1 633 Jan 29th 7:15 am
Gh3orghiu
DFT-D3 calculations are failing
 2 752 Jan 29th 4:30 am
Mizuchi
Periodic Boundary Condition
 1 1189 Jan 23rd 7:11 am
Sean
Number of MPI Task Per Note when ARMCI_NETWORK=OpenIB and MCDRAM
 1 885 Jan 22nd 10:35 am
Edoapra
Calculation of SO-Potential from ECP?
 4 779 Jan 19th 10:25 am
Sparks
Calculation of SO-Potential from ECP?
 0 557 Jan 17th 8:27 am
Sparks
Dunning's aug-cc basis set convergence
 5 1257 Jan 16th 4:24 pm
Amalbavera
Issue with NWChem 6.6
 0 1244 Jan 16th 2:05 am
JamesFlores
nwxc_input is not in this build of NWChem
 1 783 Jan 11th 11:53 pm
Xiongyan21
Convergence problems with Au cluster1 2
 19 8159 Jan 8th 9:28 pm
Xiongyan21
Start an NVE simulation from the last frame of NVT trajectory?
 1 905 Jan 5th 6:34 am
Sean
Resuming NVT QMD simulation from last step completed
 2 840 Dec 22nd 12:17 pm
Salle008
Periodic ab initio MD?
 0 546 Dec 22nd 12:02 pm
Salle008
Fukui directive does not work
 1 847 Nov 28th 10:15 am
Edoapra
What features use Scalapack in NWChem
 1 969 Nov 22nd 2:39 pm
Edoapra
CCSD(T) - error for scandium (quartet) energy calculation
 9 1727 Nov 21st 7:32 am
Xiongyan21
Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error
 2 1638 Nov 8th 10:54 pm
Sriram.gs.1987
BSSE/ghost atom calculations with DFT-D3
 2 1182 Nov 8th 1:37 am
Snoop
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
 1 676 Nov 7th 11:43 am
Niri
Different MPI, different "Max. records in file"
 1 943 Nov 7th 11:17 am
Edoapra
Running benzene example
 0 960 Nov 3rd 8:13 pm
Azwaj11
How to add boundary conditions to a part of the system in nwpw model
 1 698 Nov 2nd 4:30 am
Sean
Problems with CDFT and Becke populations (NWChem 6.6)
 4 4069 Nov 1st 12:01 pm
MMassen
sym_map: no match for 1000*op+atom
 2 1253 Oct 18th 9:12 pm
Douraku

Forum >> NWChem's corner >> Running NWChem
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