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 2358 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
orbital view- RT-TDDFT
Started By : Fatemeh
0 24 Apr 9th 11:18 am
Fatemeh
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 143 Apr 1st 6:46 am
Xiongyan21
Group Theory Approach for Vibrational Analysis
Started By : Rsiegel
0 43 Mar 12th 10:59 am
Rsiegel
geometry change between input and output as cube file using dplot
Started By : Braunm
5 47 Mar 1st 11:14 pm
Braunm
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 227 Feb 8th 10:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 73 Jan 17th 2:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
Started By : LarryVir
0 57 Dec 25th 3:58 am
LarryVir
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 107 Dec 2nd 12:06 pm
Polyakoviv
SR wPBE functional
Started By : G123
2 146 Nov 30th 11:33 am
G123
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
0 107 Nov 22nd 5:09 pm
Mdsimulationgroup
NEB Calculations in NWChem
Started By : Mixedcrown221181
1 170 Nov 22nd 3:51 am
Ohlincha
ecce.out only contains guess energy levels
Started By : Ohlincha
1 133 Nov 22nd 3:42 am
Ohlincha
NWPW Lattice Units?
Started By : Mdsimulationgroup
4 136 Nov 20th 1:31 pm
Bylaska
PBE+CCSD calculation_memory problem
Started By : G123
3 254 Oct 9th 11:26 am
Edoapra
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 485 Sep 14th 7:30 pm
Xiongyan21
cam-b3lyp with Grimme's D3 dispersion
Started By : Mdsimulationgroup
0 245 Sep 1st 2:08 pm
Mdsimulationgroup
Energy decomposition analysis
Started By : Ohlincha
0 429 Aug 23rd 5:55 am
Ohlincha
Error!
Started By : Fatemeh
0 260 Aug 14th 12:25 am
Fatemeh
e-density
Started By : Fatemeh
1 270 Aug 8th 12:19 am
Fatemeh
Methodology for calculating J-couplings
Started By : Raul l
4 1573 Aug 6th 1:39 am
Inaki morao
dipole moment
Started By : Fatemeh
3 307 Jul 23rd 6:22 am
Fatemeh
Plane Wave Density Functional Theory and relativistic effects
Started By : Miro ilias
0 237 Jul 19th 1:02 pm
Miro ilias
fconly for spin-spin coupling
Started By : Ericj
0 288 Jul 10th 9:52 am
Ericj
Raman Intensity String Length
Started By : Rsiegel
1 350 Jun 14th 4:13 am
Sean
SCAN meta-GGA functional
Started By : Bsantra
1 567 May 24th 8:11 am
Niri

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