| Thread Title |
Replies |
Views |
Last Action |
How to do TDDFT calculations in solvent?
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2 |
3241 |
Jan 17th 3:03 am
Y.t.azar |
appropriate units for mu when using range-separated functional?
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1 |
1843 |
Jan 15th 9:22 pm
Niri |
User defined parameter file for molecular dynamics
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0 |
1557 |
Jan 10th 3:42 am
Christopher.lee |
strange dipole derivatives
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1 |
1950 |
Jan 7th 4:34 pm
Edoapra |
Periodic Molecular Dynamics/Moleulcar Mechanics
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0 |
1341 |
Jan 7th 6:48 am
Christopher.lee |
esp restrain
|
14 |
4641 |
Jan 2nd 7:43 am
P99 |
Fixing lattice angles
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0 |
1448 |
Dec 20th 2:54 am
Christopher.lee |
Calculation of atomic dipole for each atom in molecule seperately.
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1 |
1547 |
Dec 19th 9:44 am
Niri |
Uniform E field for Real Time TD-DFT?
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1 |
1636 |
Dec 19th 9:30 am
Niri |
Help in Z matrix
|
5 |
2608 |
Dec 10th 4:30 am
Faith |
how to fix origin?
|
3 |
1639 |
Dec 2nd 4:14 pm
Y.t.azar |
Different ECP assignments for the same type of atoms
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5 |
1828 |
Dec 1st 7:45 am
Niri |
Please Help... Script is not working
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0 |
1247 |
Nov 29th 10:55 am
Grad |
ECCE: Number of shell charges doesn't match basis set
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0 |
1576 |
Nov 22nd 9:27 pm
Galo |
center is neither atom nor bq
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1 |
1514 |
Nov 15th 10:42 am
Grad |
Dihedral Parameterization
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0 |
2163 |
Nov 11th 8:41 am
Grad |
RESP
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2 |
2370 |
Nov 11th 8:28 am
Grad |
cgmin and occup
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2 |
11048 |
Nov 9th 2:36 am
Andreas |
How to calculate polarizability
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2 |
3496 |
Nov 1st 7:02 pm
NWfmohri |
NWCHEM 4.5
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1 |
1365 |
Oct 25th 9:29 am
Grad |
Output file Analysis
|
3 |
1952 |
Oct 25th 9:05 am
Grad |
NWChem 6.3 PSPW Car-Parrinello Problem
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0 |
1627 |
Oct 23rd 7:28 am
Frank d |
Understanding Gaussian cube output of total density using DPLOT
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1 |
3861 |
Oct 17th 3:21 pm
Edoapra |
plt files from nwchem
|
5 |
4267 |
Oct 17th 6:19 am
Hhg |
error dft_inpana: non-integral # of electrons ?
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2 |
1878 |
Oct 16th 7:34 pm
Mlozano |