NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Can NWCHEM calculate nonlinear optical properties of polymers?
0 195 Apr 1st 8:23 pm
Xiongyan21
Geometry convergance problems for organometallic compound
9 1216 Mar 13th 3:15 am
Xiongyan21
Assorted questions about RT-TDDFT.
2 245 Mar 2nd 4:07 am
Jme52
SCF: movecs_fragment: closed shell mismatch
1 644 Jan 15th 12:01 pm
Edoapra
What does the warning mean in the Phonon spectra example
0 232 Jan 15th 4:51 am
Xiongyan21
Is it possible to run CPMD in the NPT ensemble?
1 1019 Sep 5th 2:18 am
Xiongyan21
SCAN meta-GGA functional
5 1702 Jul 22nd 11:58 am
Edoapra
electron transfer / Marcus parameters revisited
0 645 Jul 11th 8:41 am
Efeu
Higher Excited State in an MCSCF Calculation.
0 497 Jun 13th 12:02 pm
Rossi
TCE transition dipole moments
0 533 Jun 7th 2:31 pm
Eloranta
Read SCF vectors in TCE
0 533 May 13th 12:41 am
T.hofer
Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
0 510 Apr 29th 12:06 pm
Rintontin
orbital view- RT-TDDFT
0 547 Apr 9th 11:18 am
Fatemeh
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
2 702 Apr 1st 6:46 am
Xiongyan21
Group Theory Approach for Vibrational Analysis
0 512 Mar 12th 10:59 am
Rsiegel
geometry change between input and output as cube file using dplot
5 430 Mar 1st 11:14 pm
Braunm
What is the keyword in NWCHEM to calculate reorganization energies
4 841 Feb 8th 10:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
0 590 Jan 17th 2:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
0 364 Dec 25th 3:58 am
LarryVir
Spring angle/dihedral in QM/MM calculation
0 593 Dec 2nd 12:06 pm
Polyakoviv
SR wPBE functional
2 724 Nov 30th 11:33 am
G123
PSPW Car-Parrinello Recentering Starting Geometery
0 545 Nov 22nd 5:09 pm
Mdsimulationgroup
NEB Calculations in NWChem
1 740 Nov 22nd 3:51 am
Ohlincha
ecce.out only contains guess energy levels
1 636 Nov 22nd 3:42 am
Ohlincha
NWPW Lattice Units?
4 627 Nov 20th 1:31 pm
Bylaska

Forum >> NWChem's corner >> NWChem functionality
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