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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Thread Title Replies Views Last Action
Problems running NWChem 6.5
2 830 Apr 2nd 7:07 am
Giaccai
Compiling/Running NWChem 6.8.1 over Intel Omni-Path and NVidia P100 offload
0 29629 Apr 1st 1:29 am
Jskennyu
Incorrect Orbital Plot
1 909 Mar 23rd 11:40 pm
Yzhang
theory not specified dplot
2 1208 Mar 22nd 10:18 am
Ac287
PBC geometry definition
0 726 Mar 21st 8:26 am
Augolotti
Is it possible to add pressure in qmd simulation?
0 621 Mar 15th 8:04 pm
Liuwanqi
Trouble with negative frequencies
14 2498 Mar 14th 3:01 am
Sparks
TCE - DIIS
0 738 Mar 9th 11:16 am
Masterluke
Using python within nwchem to scan the geometry
6 2454 Mar 8th 2:46 am
Rpsahu151
Cannot allocate memory
2 1021 Mar 7th 10:53 am
Kyle
ccsd(t) problem
6 1575 Mar 4th 4:55 pm
Xiongyan21
TDDFT QMD with initial coordinates and velocities from different software
4 1128 Feb 28th 6:50 pm
Edoapra
TCE restart on BlueGene/Q
10 1305 Feb 25th 7:18 pm
Xiongyan21
Visualization of Electric Field/Electron Density Calculations and other questions
0 890 Feb 23rd 1:00 pm
Philly
CCSD 2emet 9 returns error
5 1523 Feb 22nd 8:14 pm
Xiongyan21
CCSD(T) OpenMP Threads
4 1851 Feb 22nd 4:15 pm
Jhammond
TCE CCSD(T) fail when MCDRAM is cache mode
1 958 Feb 22nd 12:51 pm
Jhammond
Multithreading in NWChem
1 1035 Feb 22nd 12:48 pm
Jhammond
TDDFT Convergence Issues
0 736 Feb 20th 5:50 am
CaptainCluster
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

Forum >> NWChem's corner >> Running NWChem
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