NWChem functionality
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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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Dec 14th 2:51 pm
Edoapra
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Realtivistic NMR with Spin-Orbit Coupling
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May 20th 12:50 pm
Ann17
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
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3337
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Chandra2055
short range + long range wPBE
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May 3rd 11:40 am
Chandra2055
Can NWCHEM calculate phosphorescence?
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111
Apr 22nd 8:12 pm
Xiongyan21
Can NWCHEM calculate nonlinear optical properties of polymers?
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Apr 1st 8:23 pm
Xiongyan21
Geometry convergance problems for organometallic compound
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1092
Mar 13th 3:15 am
Xiongyan21
Assorted questions about RT-TDDFT.
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146
Mar 2nd 4:07 am
Jme52
SCF: movecs_fragment: closed shell mismatch
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557
Jan 15th 12:01 pm
Edoapra
What does the warning mean in the Phonon spectra example
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152
Jan 15th 4:51 am
Xiongyan21
Is it possible to run CPMD in the NPT ensemble?
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913
Sep 5th 2:18 am
Xiongyan21
SCAN meta-GGA functional
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1564
Jul 22nd 11:58 am
Edoapra
electron transfer / Marcus parameters revisited
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507
Jul 11th 8:41 am
Efeu
Higher Excited State in an MCSCF Calculation.
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Jun 13th 12:02 pm
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TCE transition dipole moments
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424
Jun 7th 2:31 pm
Eloranta
Read SCF vectors in TCE
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456
May 13th 12:41 am
T.hofer
Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
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421
Apr 29th 12:06 pm
Rintontin
orbital view- RT-TDDFT
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483
Apr 9th 11:18 am
Fatemeh
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
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Apr 1st 6:46 am
Xiongyan21
Group Theory Approach for Vibrational Analysis
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422
Mar 12th 10:59 am
Rsiegel
geometry change between input and output as cube file using dplot
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365
Mar 1st 11:14 pm
Braunm
What is the keyword in NWCHEM to calculate reorganization energies
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727
Feb 8th 10:19 pm
Xiongyan21
M06-L with Grimme DFT-D3 in NWPW?
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514
Jan 17th 2:45 pm
Mdsimulationgroup
using dft Frequencies outpup to prepare ligand parameters for MD
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308
Dec 25th 3:58 am
LarryVir
Spring angle/dihedral in QM/MM calculation
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512
Dec 2nd 12:06 pm
Polyakoviv
SR wPBE functional
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641
Nov 30th 11:33 am
G123
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