NWChem functionality

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 5958 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 8163 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
SCF: movecs_fragment: closed shell mismatch
Started By : Dylanah
1 45 Jan 15th 11:01 am
Edoapra
What does the warning mean in the Phonon spectra example
Started By : Xiongyan21
0 14 Jan 15th 3:51 am
Xiongyan21
Geometry convergance problems for organometallic compound
Started By : StarkEffect
8 865 Jan 5th 8:28 pm
Xiongyan21
Is it possible to run CPMD in the NPT ensemble?
Started By : Florianj
1 737 Sep 5th 1:18 am
Xiongyan21
SCAN meta-GGA functional
Started By : Bsantra
5 1342 Jul 22nd 10:58 am
Edoapra
electron transfer / Marcus parameters revisited
Started By : Efeu
0 312 Jul 11th 7:41 am
Efeu
Higher Excited State in an MCSCF Calculation.
Started By : Rossi
0 257 Jun 13th 11:02 am
Rossi
TCE transition dipole moments
Started By : Eloranta
0 265 Jun 7th 1:31 pm
Eloranta
Read SCF vectors in TCE
Started By : T.hofer
0 299 May 12th 11:41 pm
T.hofer
Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
Started By : Rintontin
0 283 Apr 29th 11:06 am
Rintontin
orbital view- RT-TDDFT
Started By : Fatemeh
0 353 Apr 9th 10:18 am
Fatemeh
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 463 Apr 1st 5:46 am
Xiongyan21
Group Theory Approach for Vibrational Analysis
Started By : Rsiegel
0 313 Mar 12th 9:59 am
Rsiegel
geometry change between input and output as cube file using dplot
Started By : Braunm
5 215 Mar 1st 10:14 pm
Braunm
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 569 Feb 8th 9:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 386 Jan 17th 1:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
Started By : LarryVir
0 214 Dec 25th 2:58 am
LarryVir
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 370 Dec 2nd 11:06 am
Polyakoviv
SR wPBE functional
Started By : G123
2 482 Nov 30th 10:33 am
G123
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
0 375 Nov 22nd 4:09 pm
Mdsimulationgroup
NEB Calculations in NWChem
Started By : Mixedcrown221181
1 506 Nov 22nd 2:51 am
Ohlincha
ecce.out only contains guess energy levels
Started By : Ohlincha
1 450 Nov 22nd 2:42 am
Ohlincha
NWPW Lattice Units?
Started By : Mdsimulationgroup
4 420 Nov 20th 12:31 pm
Bylaska
PBE+CCSD calculation_memory problem
Started By : G123
3 605 Oct 9th 10:26 am
Edoapra
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 1444 Sep 14th 6:30 pm
Xiongyan21

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