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

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