Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 494 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
0 5 Apr 19th 4:23 pm
Dcanales395
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
Started By : Xiongyan21
0 34 Apr 6th 9:05 pm
Xiongyan21
Classical MD prepare not finding default force-field directories?
Started By : Smithmd
0 26 Apr 5th 9:44 am
Smithmd
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018
3 65 Apr 3rd 10:01 am
Edoapra
Problems running NWChem 6.5
Started By : Giaccai
2 66 Apr 2nd 7:07 am
Giaccai
Compiling/Running NWChem 6.8.1 over Intel Omni-Path and NVidia P100 offload
Started By : Jskennyu
0 36 Apr 1st 1:29 am
Jskennyu
Incorrect Orbital Plot
Started By : Ryan81
1 168 Mar 23rd 11:40 pm
Yzhang
theory not specified dplot
Started By : Ac287
2 67 Mar 22nd 10:18 am
Ac287
PBC geometry definition
Started By : Augolotti
0 60 Mar 21st 8:26 am
Augolotti
Is it possible to add pressure in qmd simulation?
Started By : Liuwanqi
0 57 Mar 15th 8:04 pm
Liuwanqi
Trouble with negative frequencies
Started By : ChemHunter
14 337 Mar 14th 3:01 am
Sparks
TCE - DIIS
Started By : Masterluke
0 95 Mar 9th 11:16 am
Masterluke
Using python within nwchem to scan the geometry
Started By : Mkelley
6 1209 Mar 8th 2:46 am
Rpsahu151
Cannot allocate memory
Started By : Kyle
2 104 Mar 7th 10:53 am
Kyle
ccsd(t) problem
Started By : Miblyf
6 293 Mar 4th 4:55 pm
Xiongyan21
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 85 Feb 28th 6:50 pm
Edoapra
TCE restart on BlueGene/Q
Started By : Masterluke
10 204 Feb 25th 7:18 pm
Xiongyan21
Visualization of Electric Field/Electron Density Calculations and other questions
Started By : Philly
0 83 Feb 23rd 1:00 pm
Philly
CCSD 2emet 9 returns error
Started By : Vladimir
5 644 Feb 22nd 8:14 pm
Xiongyan21
CCSD(T) OpenMP Threads
Started By : Chiensh
4 484 Feb 22nd 4:15 pm
Jhammond
relaxed CCSD density matrix
Started By : Kaunlao
1 131 Feb 22nd 12:56 pm
Jhammond
TCE CCSD(T) fail when MCDRAM is cache mode
Started By : Chiensh
1 89 Feb 22nd 12:51 pm
Jhammond
Multithreading in NWChem
Started By : Thomasklau
1 90 Feb 22nd 12:48 pm
Jhammond
TDDFT Convergence Issues
Started By : CaptainCluster
0 87 Feb 20th 5:50 am
CaptainCluster
CCSD convergence problems with tighter lindep:tol parameter
Started By : Ctu
0 100 Feb 19th 9:31 am
Ctu

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