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
Locked Sticky: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 1099 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13406 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Realtivistic NMR with Spin-Orbit Coupling
Started By : Ann17
3 161 Jun 5th 10:44 am
Niri
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
Started By : Heimel
4 3414 May 6th 8:38 am
Chandra2055
short range + long range wPBE
Started By : Zilong
5 1306 May 3rd 11:40 am
Chandra2055
Can NWCHEM calculate phosphorescence?
Started By : Xiongyan21
2 169 Apr 22nd 8:12 pm
Xiongyan21
Can NWCHEM calculate nonlinear optical properties of polymers?
Started By : Xiongyan21
0 160 Apr 1st 8:23 pm
Xiongyan21
Geometry convergance problems for organometallic compound
Started By : StarkEffect
9 1167 Mar 13th 3:15 am
Xiongyan21
Assorted questions about RT-TDDFT.
Started By : Jme52
2 194 Mar 2nd 4:07 am
Jme52
SCF: movecs_fragment: closed shell mismatch
Started By : Dylanah
1 604 Jan 15th 12:01 pm
Edoapra
What does the warning mean in the Phonon spectra example
Started By : Xiongyan21
0 197 Jan 15th 4:51 am
Xiongyan21
Is it possible to run CPMD in the NPT ensemble?
Started By : Florianj
1 972 Sep 5th 2:18 am
Xiongyan21
SCAN meta-GGA functional
Started By : Bsantra
5 1648 Jul 22nd 11:58 am
Edoapra
electron transfer / Marcus parameters revisited
Started By : Efeu
0 589 Jul 11th 8:41 am
Efeu
Higher Excited State in an MCSCF Calculation.
Started By : Rossi
0 463 Jun 13th 12:02 pm
Rossi
TCE transition dipole moments
Started By : Eloranta
0 493 Jun 7th 2:31 pm
Eloranta
Read SCF vectors in TCE
Started By : T.hofer
0 501 May 13th 12:41 am
T.hofer
Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
Started By : Rintontin
0 470 Apr 29th 12:06 pm
Rintontin
orbital view- RT-TDDFT
Started By : Fatemeh
0 516 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
2 666 Apr 1st 6:46 am
Xiongyan21
Group Theory Approach for Vibrational Analysis
Started By : Rsiegel
0 471 Mar 12th 10:59 am
Rsiegel
geometry change between input and output as cube file using dplot
Started By : Braunm
5 408 Mar 1st 11:14 pm
Braunm
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 794 Feb 8th 10:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 557 Jan 17th 2:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
Started By : LarryVir
0 344 Dec 25th 3:58 am
LarryVir
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 557 Dec 2nd 12:06 pm
Polyakoviv
SR wPBE functional
Started By : G123
2 685 Nov 30th 11:33 am
G123

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