NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2064 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 155 Feb 8th 9:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 34 Jan 17th 1:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
Started By : LarryVir
0 31 Dec 25th 2:58 am
LarryVir
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
1 93 Dec 21st 7:26 am
Xiongyan21
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 68 Dec 2nd 11:06 am
Polyakoviv
SR wPBE functional
Started By : G123
2 97 Nov 30th 10:33 am
G123
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
0 67 Nov 22nd 4:09 pm
Mdsimulationgroup
NEB Calculations in NWChem
Started By : Mixedcrown221181
1 107 Nov 22nd 2:51 am
Ohlincha
ecce.out only contains guess energy levels
Started By : Ohlincha
1 78 Nov 22nd 2:42 am
Ohlincha
NWPW Lattice Units?
Started By : Mdsimulationgroup
4 93 Nov 20th 12:31 pm
Bylaska
PBE+CCSD calculation_memory problem
Started By : G123
3 201 Oct 9th 10:26 am
Edoapra
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 427 Sep 14th 6:30 pm
Xiongyan21
cam-b3lyp with Grimme's D3 dispersion
Started By : Mdsimulationgroup
0 188 Sep 1st 1:08 pm
Mdsimulationgroup
Energy decomposition analysis
Started By : Ohlincha
0 322 Aug 23rd 4:55 am
Ohlincha
Error!
Started By : Fatemeh
0 213 Aug 13th 11:25 pm
Fatemeh
e-density
Started By : Fatemeh
1 227 Aug 7th 11:19 pm
Fatemeh
Methodology for calculating J-couplings
Started By : Raul l
4 1529 Aug 6th 12:39 am
Inaki morao
dipole moment
Started By : Fatemeh
3 255 Jul 23rd 5:22 am
Fatemeh
Plane Wave Density Functional Theory and relativistic effects
Started By : Miro ilias
0 196 Jul 19th 12:02 pm
Miro ilias
fconly for spin-spin coupling
Started By : Ericj
0 240 Jul 10th 8:52 am
Ericj
Raman Intensity String Length
Started By : Rsiegel
1 284 Jun 14th 3:13 am
Sean
SCAN meta-GGA functional
Started By : Bsantra
1 475 May 24th 7:11 am
Niri
Screened Range-Separated Hybrid Functional
Started By : Leahbd
0 188 May 14th 3:56 am
Leahbd
ESP module
Started By : Chloe
8 3269 May 13th 11:13 pm
Tanghao
Does NWChem support DFT and CDFT to run in rarallel using OpenMP ?
Started By : Rangsiman
1 352 May 7th 8:22 am
Edoapra

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