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
sample qmd input from nwchem official page does not work
 3 819 Apr 3rd 10:01 am
Edoapra
Problems running NWChem 6.5
 2 739 Apr 2nd 7:07 am
Giaccai
Compiling/Running NWChem 6.8.1 over Intel Omni-Path and NVidia P100 offload
 0 29540 Apr 1st 1:29 am
Jskennyu
Incorrect Orbital Plot
 1 836 Mar 23rd 11:40 pm
Yzhang
theory not specified dplot
 2 1119 Mar 22nd 10:18 am
Ac287
PBC geometry definition
 0 654 Mar 21st 8:26 am
Augolotti
Is it possible to add pressure in qmd simulation?
 0 540 Mar 15th 8:04 pm
Liuwanqi
Trouble with negative frequencies
 14 2338 Mar 14th 3:01 am
Sparks
TCE - DIIS
 0 679 Mar 9th 11:16 am
Masterluke
Using python within nwchem to scan the geometry
 6 2338 Mar 8th 2:46 am
Rpsahu151
Cannot allocate memory
 2 922 Mar 7th 10:53 am
Kyle
ccsd(t) problem
 6 1439 Mar 4th 4:55 pm
Xiongyan21
TDDFT QMD with initial coordinates and velocities from different software
 4 1037 Feb 28th 6:50 pm
Edoapra
TCE restart on BlueGene/Q
 10 1204 Feb 25th 7:18 pm
Xiongyan21
Visualization of Electric Field/Electron Density Calculations and other questions
 0 829 Feb 23rd 1:00 pm
Philly
CCSD 2emet 9 returns error
 5 1415 Feb 22nd 8:14 pm
Xiongyan21
CCSD(T) OpenMP Threads
 4 1730 Feb 22nd 4:15 pm
Jhammond
TCE CCSD(T) fail when MCDRAM is cache mode
 1 869 Feb 22nd 12:51 pm
Jhammond
Multithreading in NWChem
 1 918 Feb 22nd 12:48 pm
Jhammond
TDDFT Convergence Issues
 0 680 Feb 20th 5:50 am
CaptainCluster
CCSD convergence problems with tighter lindep:tol parameter
 0 733 Feb 19th 9:31 am
Ctu
DFT calculations with fractional numbers of electrons
 1 835 Feb 9th 6:54 pm
Niri
batch run
 4 815 Feb 1st 10:43 am
Edoapra
Running nwchem 6.8 in serial
 2 859 Feb 1st 10:30 am
Edoapra
MPI error when running Metadynamics example
 2 934 Jan 31st 4:41 pm
Salle008

Forum >> NWChem's corner >> Running NWChem
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