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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3158 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5259 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
Started By : Srhhh
14 875 Jun 22nd 9:06 pm
Xiongyan21
About the calculation1
Started By : Greatqi
3 398 Jun 13th 11:10 am
Edoapra
tce cuda
Started By : Faklerus
3 510 May 30th 3:49 am
Xiongyan21
projecting vectors with SODFT
Started By : Lixpas
2 365 May 25th 1:56 am
Lixpas
Dummy atoms directive in NWChem
Started By : Neo
6 1446 May 10th 11:03 pm
Neo
print ci coefficients
Started By : Rhallduc
0 324 May 10th 9:12 am
Rhallduc
constraints slab fix atom 173 174:698 NW ver 6.6
Started By : Marcel
2 511 May 5th 5:44 am
Marcel
PDOS calculation with nwchem
Started By : Ghoshnaren13
0 408 May 1st 1:51 am
Ghoshnaren13
Optimized geometry is different from G09 or Quantum espresso.
Started By : Ghoshnaren13
1 523 May 1st 1:48 am
Ghoshnaren13
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
7 975 Apr 26th 5:10 am
Sean
tce CCSD(t) calculation 6DTS error
Started By : ChemHunter
1 393 Apr 23rd 3:58 pm
Karol
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
Started By : Xiongyan21
0 396 Apr 6th 9:05 pm
Xiongyan21
Classical MD prepare not finding default force-field directories?
Started By : Smithmd
0 331 Apr 5th 9:44 am
Smithmd
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018
3 603 Apr 3rd 10:01 am
Edoapra
Problems running NWChem 6.5
Started By : Giaccai
2 543 Apr 2nd 7:07 am
Giaccai
Compiling/Running NWChem 6.8.1 over Intel Omni-Path and NVidia P100 offload
Started By : Jskennyu
0 29357 Apr 1st 1:29 am
Jskennyu
Incorrect Orbital Plot
Started By : Ryan81
1 644 Mar 23rd 11:40 pm
Yzhang
theory not specified dplot
Started By : Ac287
2 761 Mar 22nd 10:18 am
Ac287
PBC geometry definition
Started By : Augolotti
0 443 Mar 21st 8:26 am
Augolotti
Is it possible to add pressure in qmd simulation?
Started By : Liuwanqi
0 394 Mar 15th 8:04 pm
Liuwanqi
Trouble with negative frequencies
Started By : ChemHunter
14 1707 Mar 14th 3:01 am
Sparks
TCE - DIIS
Started By : Masterluke
0 491 Mar 9th 11:16 am
Masterluke
Using python within nwchem to scan the geometry
Started By : Mkelley
6 1970 Mar 8th 2:46 am
Rpsahu151
Cannot allocate memory
Started By : Kyle
2 656 Mar 7th 10:53 am
Kyle
ccsd(t) problem
Started By : Miblyf
6 1018 Mar 4th 4:55 pm
Xiongyan21

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