Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 818 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
projecting vectors with SODFT
Started By : Lixpas
2 11 May 25th 1:56 am
Lixpas
Dummy atoms directive in NWChem
Started By : Neo
6 76 May 10th 11:03 pm
Neo
print ci coefficients
Started By : Rhallduc
0 25 May 10th 9:12 am
Rhallduc
constraints slab fix atom 173 174:698 NW ver 6.6
Started By : Marcel
2 42 May 5th 5:44 am
Marcel
PDOS calculation with nwchem
Started By : Ghoshnaren13
0 47 May 1st 1:51 am
Ghoshnaren13
Optimized geometry is different from G09 or Quantum espresso.
Started By : Ghoshnaren13
1 170 May 1st 1:48 am
Ghoshnaren13
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
7 148 Apr 26th 5:10 am
Sean
tce CCSD(t) calculation 6DTS error
Started By : ChemHunter
1 54 Apr 23rd 3:58 pm
Karol
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
10 411 Apr 20th 3:12 am
Xiongyan21
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
Started By : Xiongyan21
0 59 Apr 6th 9:05 pm
Xiongyan21
Classical MD prepare not finding default force-field directories?
Started By : Smithmd
0 44 Apr 5th 9:44 am
Smithmd
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018
3 100 Apr 3rd 10:01 am
Edoapra
Problems running NWChem 6.5
Started By : Giaccai
2 124 Apr 2nd 7:07 am
Giaccai
Compiling/Running NWChem 6.8.1 over Intel Omni-Path and NVidia P100 offload
Started By : Jskennyu
0 83 Apr 1st 1:29 am
Jskennyu
Incorrect Orbital Plot
Started By : Ryan81
1 215 Mar 23rd 11:40 pm
Yzhang
theory not specified dplot
Started By : Ac287
2 103 Mar 22nd 10:18 am
Ac287
PBC geometry definition
Started By : Augolotti
0 83 Mar 21st 8:26 am
Augolotti
Is it possible to add pressure in qmd simulation?
Started By : Liuwanqi
0 82 Mar 15th 8:04 pm
Liuwanqi
Trouble with negative frequencies
Started By : ChemHunter
14 488 Mar 14th 3:01 am
Sparks
TCE - DIIS
Started By : Masterluke
0 121 Mar 9th 11:16 am
Masterluke
Using python within nwchem to scan the geometry
Started By : Mkelley
6 1332 Mar 8th 2:46 am
Rpsahu151
Cannot allocate memory
Started By : Kyle
2 180 Mar 7th 10:53 am
Kyle
ccsd(t) problem
Started By : Miblyf
6 359 Mar 4th 4:55 pm
Xiongyan21
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 143 Feb 28th 6:50 pm
Edoapra
TCE restart on BlueGene/Q
Started By : Masterluke
10 267 Feb 25th 7:18 pm
Xiongyan21

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