NWChem functionality


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Realtivistic NMR with Spin-Orbit Coupling
 2 80 May 20th 12:50 pm
Ann17
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
 4 3338 May 6th 8:38 am
Chandra2055
short range + long range wPBE
 5 1246 May 3rd 11:40 am
Chandra2055
Can NWCHEM calculate phosphorescence?
 2 113 Apr 22nd 8:12 pm
Xiongyan21
Can NWCHEM calculate nonlinear optical properties of polymers?
 0 102 Apr 1st 8:23 pm
Xiongyan21
Geometry convergance problems for organometallic compound
 9 1094 Mar 13th 3:15 am
Xiongyan21
Assorted questions about RT-TDDFT.
 2 147 Mar 2nd 4:07 am
Jme52
SCF: movecs_fragment: closed shell mismatch
 1 559 Jan 15th 12:01 pm
Edoapra
What does the warning mean in the Phonon spectra example
 0 153 Jan 15th 4:51 am
Xiongyan21
Is it possible to run CPMD in the NPT ensemble?
 1 915 Sep 5th 2:18 am
Xiongyan21
SCAN meta-GGA functional
 5 1565 Jul 22nd 11:58 am
Edoapra
electron transfer / Marcus parameters revisited
 0 508 Jul 11th 8:41 am
Efeu
Higher Excited State in an MCSCF Calculation.
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TCE transition dipole moments
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Eloranta
Read SCF vectors in TCE
 0 457 May 13th 12:41 am
T.hofer
Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
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Rintontin
orbital view- RT-TDDFT
 0 484 Apr 9th 11:18 am
Fatemeh
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
 2 605 Apr 1st 6:46 am
Xiongyan21
Group Theory Approach for Vibrational Analysis
 0 423 Mar 12th 10:59 am
Rsiegel
geometry change between input and output as cube file using dplot
 5 367 Mar 1st 11:14 pm
Braunm
What is the keyword in NWCHEM to calculate reorganization energies
 4 729 Feb 8th 10:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
 0 516 Jan 17th 2:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
 0 309 Dec 25th 3:58 am
LarryVir
Spring angle/dihedral in QM/MM calculation
 0 514 Dec 2nd 12:06 pm
Polyakoviv
SR wPBE functional
 2 642 Nov 30th 11:33 am
G123

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