NWChem functionality

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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 2435 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 4522 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Is it possible to run CPMD in the NPT ensemble?
Started By : Florianj
1 96 Sep 5th 2:18 am
Xiongyan21
SCAN meta-GGA functional
Started By : Bsantra
5 1072 Jul 22nd 11:58 am
Edoapra
electron transfer / Marcus parameters revisited
Started By : Efeu
0 123 Jul 11th 8:41 am
Efeu
Higher Excited State in an MCSCF Calculation.
Started By : Rossi
0 102 Jun 13th 12:02 pm
Rossi
Geometry convergance problems for organometallic compound
Started By : StarkEffect
2 185 Jun 13th 3:29 am
StarkEffect
TCE transition dipole moments
Started By : Eloranta
0 120 Jun 7th 2:31 pm
Eloranta
Read SCF vectors in TCE
Started By : T.hofer
0 159 May 13th 12:41 am
T.hofer
Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
Started By : Rintontin
0 142 Apr 29th 12:06 pm
Rintontin
orbital view- RT-TDDFT
Started By : Fatemeh
0 194 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
2 313 Apr 1st 6:46 am
Xiongyan21
Group Theory Approach for Vibrational Analysis
Started By : Rsiegel
0 174 Mar 12th 10:59 am
Rsiegel
geometry change between input and output as cube file using dplot
Started By : Braunm
5 135 Mar 1st 11:14 pm
Braunm
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 405 Feb 8th 10:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 236 Jan 17th 2:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
Started By : LarryVir
0 143 Dec 25th 3:58 am
LarryVir
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 239 Dec 2nd 12:06 pm
Polyakoviv
SR wPBE functional
Started By : G123
2 299 Nov 30th 11:33 am
G123
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
0 237 Nov 22nd 5:09 pm
Mdsimulationgroup
NEB Calculations in NWChem
Started By : Mixedcrown221181
1 330 Nov 22nd 3:51 am
Ohlincha
ecce.out only contains guess energy levels
Started By : Ohlincha
1 278 Nov 22nd 3:42 am
Ohlincha
NWPW Lattice Units?
Started By : Mdsimulationgroup
4 275 Nov 20th 1:31 pm
Bylaska
PBE+CCSD calculation_memory problem
Started By : G123
3 436 Oct 9th 11:26 am
Edoapra
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 665 Sep 14th 7:30 pm
Xiongyan21
cam-b3lyp with Grimme's D3 dispersion
Started By : Mdsimulationgroup
0 406 Sep 1st 2:08 pm
Mdsimulationgroup
Energy decomposition analysis
Started By : Ohlincha
0 742 Aug 23rd 5:55 am
Ohlincha

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