NWChem functionality

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Topics related to current and future functionality of NWChem
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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 8196 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 10442 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Can NWCHEM calculate nonlinear optical properties of polymers?
Started By : Xiongyan21
0 19 Apr 1st 8:23 pm
Xiongyan21
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
Started By : Heimel
2 3170 Apr 1st 1:53 pm
Chandra2055
Geometry convergance problems for organometallic compound
Started By : StarkEffect
9 985 Mar 13th 3:15 am
Xiongyan21
Assorted questions about RT-TDDFT.
Started By : Jme52
2 81 Mar 2nd 4:07 am
Jme52
SCF: movecs_fragment: closed shell mismatch
Started By : Dylanah
1 474 Jan 15th 12:01 pm
Edoapra
What does the warning mean in the Phonon spectra example
Started By : Xiongyan21
0 92 Jan 15th 4:51 am
Xiongyan21
Is it possible to run CPMD in the NPT ensemble?
Started By : Florianj
1 829 Sep 5th 2:18 am
Xiongyan21
SCAN meta-GGA functional
Started By : Bsantra
5 1465 Jul 22nd 11:58 am
Edoapra
electron transfer / Marcus parameters revisited
Started By : Efeu
0 422 Jul 11th 8:41 am
Efeu
Higher Excited State in an MCSCF Calculation.
Started By : Rossi
0 341 Jun 13th 12:02 pm
Rossi
TCE transition dipole moments
Started By : Eloranta
0 339 Jun 7th 2:31 pm
Eloranta
Read SCF vectors in TCE
Started By : T.hofer
0 388 May 13th 12:41 am
T.hofer
Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
Started By : Rintontin
0 351 Apr 29th 12:06 pm
Rintontin
orbital view- RT-TDDFT
Started By : Fatemeh
0 419 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
2 534 Apr 1st 6:46 am
Xiongyan21
Group Theory Approach for Vibrational Analysis
Started By : Rsiegel
0 370 Mar 12th 10:59 am
Rsiegel
geometry change between input and output as cube file using dplot
Started By : Braunm
5 290 Mar 1st 11:14 pm
Braunm
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 652 Feb 8th 10:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 444 Jan 17th 2:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
Started By : LarryVir
0 253 Dec 25th 3:58 am
LarryVir
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 446 Dec 2nd 12:06 pm
Polyakoviv
SR wPBE functional
Started By : G123
2 561 Nov 30th 11:33 am
G123
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
0 432 Nov 22nd 5:09 pm
Mdsimulationgroup
NEB Calculations in NWChem
Started By : Mixedcrown221181
1 602 Nov 22nd 3:51 am
Ohlincha
ecce.out only contains guess energy levels
Started By : Ohlincha
1 517 Nov 22nd 3:42 am
Ohlincha

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