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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CCSD convergence problems with tighter lindep:tol parameter
0 808 Feb 19th 9:31 am
Ctu
DFT calculations with fractional numbers of electrons
1 913 Feb 9th 6:54 pm
Niri
batch run
4 895 Feb 1st 10:43 am
Edoapra
Running nwchem 6.8 in serial
2 957 Feb 1st 10:30 am
Edoapra
MPI error when running Metadynamics example
2 1002 Jan 31st 4:41 pm
Salle008
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
6 1123 Jan 31st 4:40 pm
Salle008
Using the PW86 + PBE XC functional with XDM in nwchem
1 692 Jan 29th 7:15 am
Gh3orghiu
DFT-D3 calculations are failing
2 837 Jan 29th 4:30 am
Mizuchi
Periodic Boundary Condition
1 1283 Jan 23rd 7:11 am
Sean
Number of MPI Task Per Note when ARMCI_NETWORK=OpenIB and MCDRAM
1 964 Jan 22nd 10:35 am
Edoapra
Calculation of SO-Potential from ECP?
4 865 Jan 19th 10:25 am
Sparks
Calculation of SO-Potential from ECP?
0 627 Jan 17th 8:27 am
Sparks
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

Forum >> NWChem's corner >> Running NWChem
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