| Thread Title |
Replies |
Views |
Last Action |
Realtivistic NMR with Spin-Orbit Coupling
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2 |
80 |
May 20th 12:50 pm
Ann17 |
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
|
4 |
3337 |
May 6th 8:38 am
Chandra2055 |
short range + long range wPBE
|
5 |
1244 |
May 3rd 11:40 am
Chandra2055 |
Can NWCHEM calculate phosphorescence?
|
2 |
111 |
Apr 22nd 8:12 pm
Xiongyan21 |
Can NWCHEM calculate nonlinear optical properties of polymers?
|
0 |
100 |
Apr 1st 8:23 pm
Xiongyan21 |
Geometry convergance problems for organometallic compound
|
9 |
1092 |
Mar 13th 3:15 am
Xiongyan21 |
Assorted questions about RT-TDDFT.
|
2 |
146 |
Mar 2nd 4:07 am
Jme52 |
SCF: movecs_fragment: closed shell mismatch
|
1 |
557 |
Jan 15th 12:01 pm
Edoapra |
What does the warning mean in the Phonon spectra example
|
0 |
152 |
Jan 15th 4:51 am
Xiongyan21 |
Is it possible to run CPMD in the NPT ensemble?
|
1 |
913 |
Sep 5th 2:18 am
Xiongyan21 |
SCAN meta-GGA functional
|
5 |
1564 |
Jul 22nd 11:58 am
Edoapra |
electron transfer / Marcus parameters revisited
|
0 |
507 |
Jul 11th 8:41 am
Efeu |
Higher Excited State in an MCSCF Calculation.
|
0 |
411 |
Jun 13th 12:02 pm
Rossi |
TCE transition dipole moments
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0 |
424 |
Jun 7th 2:31 pm
Eloranta |
Read SCF vectors in TCE
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0 |
456 |
May 13th 12:41 am
T.hofer |
Solvation Model SMD with a scaled solvent-accessible-surface for pKa calculation
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0 |
421 |
Apr 29th 12:06 pm
Rintontin |
orbital view- RT-TDDFT
|
0 |
483 |
Apr 9th 11:18 am
Fatemeh |
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
|
2 |
603 |
Apr 1st 6:46 am
Xiongyan21 |
Group Theory Approach for Vibrational Analysis
|
0 |
422 |
Mar 12th 10:59 am
Rsiegel |
geometry change between input and output as cube file using dplot
|
5 |
365 |
Mar 1st 11:14 pm
Braunm |
What is the keyword in NWCHEM to calculate reorganization energies
|
4 |
727 |
Feb 8th 10:19 pm
Xiongyan21 |
M06-L with Grimme DFT-D3 in NWPW?
|
0 |
514 |
Jan 17th 2:45 pm
Mdsimulationgroup |
using dft Frequencies outpup to prepare ligand parameters for MD
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0 |
308 |
Dec 25th 3:58 am
LarryVir |
Spring angle/dihedral in QM/MM calculation
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0 |
512 |
Dec 2nd 12:06 pm
Polyakoviv |
SR wPBE functional
|
2 |
641 |
Nov 30th 11:33 am
G123 |