NWChem functionality

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bse.pnl.gov replaced by www.basissetexchange.org. Forum closed
Started By : Edoapra
0 219 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2748 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Higher Excited State in an MCSCF Calculation.
Started By : Rossi
0 13 Jun 13th 12:02 pm
Rossi
Geometry convergance problems for organometallic compound
Started By : StarkEffect
2 77 Jun 13th 3:29 am
StarkEffect
TCE transition dipole moments
Started By : Eloranta
0 19 Jun 7th 2:31 pm
Eloranta
Read SCF vectors in TCE
Started By : T.hofer
0 72 May 13th 12:41 am
T.hofer
Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
Started By : Rintontin
0 62 Apr 29th 12:06 pm
Rintontin
orbital view- RT-TDDFT
Started By : Fatemeh
0 98 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
2 215 Apr 1st 6:46 am
Xiongyan21
Group Theory Approach for Vibrational Analysis
Started By : Rsiegel
0 106 Mar 12th 10:59 am
Rsiegel
geometry change between input and output as cube file using dplot
Started By : Braunm
5 78 Mar 1st 11:14 pm
Braunm
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 303 Feb 8th 10:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 148 Jan 17th 2:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
Started By : LarryVir
0 90 Dec 25th 3:58 am
LarryVir
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 171 Dec 2nd 12:06 pm
Polyakoviv
SR wPBE functional
Started By : G123
2 217 Nov 30th 11:33 am
G123
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
0 166 Nov 22nd 5:09 pm
Mdsimulationgroup
NEB Calculations in NWChem
Started By : Mixedcrown221181
1 242 Nov 22nd 3:51 am
Ohlincha
ecce.out only contains guess energy levels
Started By : Ohlincha
1 197 Nov 22nd 3:42 am
Ohlincha
NWPW Lattice Units?
Started By : Mdsimulationgroup
4 197 Nov 20th 1:31 pm
Bylaska
PBE+CCSD calculation_memory problem
Started By : G123
3 343 Oct 9th 11:26 am
Edoapra
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 572 Sep 14th 7:30 pm
Xiongyan21
cam-b3lyp with Grimme's D3 dispersion
Started By : Mdsimulationgroup
0 313 Sep 1st 2:08 pm
Mdsimulationgroup
Energy decomposition analysis
Started By : Ohlincha
0 556 Aug 23rd 5:55 am
Ohlincha
Error!
Started By : Fatemeh
0 340 Aug 14th 12:25 am
Fatemeh
e-density
Started By : Fatemeh
1 333 Aug 8th 12:19 am
Fatemeh
Methodology for calculating J-couplings
Started By : Raul l
4 1669 Aug 6th 1:39 am
Inaki morao

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