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Replies |
Views |
Last Action |
User defined parameter file for molecular dynamics
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0 |
1555 |
Jan 10th 3:42 am Christopher.lee |
strange dipole derivatives
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1 |
1948 |
Jan 7th 4:34 pm Edoapra |
Periodic Molecular Dynamics/Moleulcar Mechanics
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0 |
1339 |
Jan 7th 6:48 am Christopher.lee |
esp restrain
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14 |
4639 |
Jan 2nd 7:43 am P99 |
Fixing lattice angles
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0 |
1446 |
Dec 20th 2:54 am Christopher.lee |
Calculation of atomic dipole for each atom in molecule seperately.
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1 |
1545 |
Dec 19th 9:44 am Niri |
Uniform E field for Real Time TD-DFT?
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1 |
1634 |
Dec 19th 9:30 am Niri |
Help in Z matrix
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5 |
2606 |
Dec 10th 4:30 am Faith |
how to fix origin?
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3 |
1637 |
Dec 2nd 4:14 pm Y.t.azar |
Different ECP assignments for the same type of atoms
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5 |
1826 |
Dec 1st 7:45 am Niri |
Please Help... Script is not working
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0 |
1245 |
Nov 29th 10:55 am Grad |
ECCE: Number of shell charges doesn't match basis set
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0 |
1574 |
Nov 22nd 9:27 pm Galo |
center is neither atom nor bq
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1 |
1512 |
Nov 15th 10:42 am Grad |
Dihedral Parameterization
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0 |
2161 |
Nov 11th 8:41 am Grad |
RESP
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2 |
2368 |
Nov 11th 8:28 am Grad |
cgmin and occup
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2 |
11046 |
Nov 9th 2:36 am Andreas |
How to calculate polarizability
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2 |
3494 |
Nov 1st 7:02 pm NWfmohri |
NWCHEM 4.5
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1 |
1363 |
Oct 25th 9:29 am Grad |
Output file Analysis
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3 |
1950 |
Oct 25th 9:05 am Grad |
NWChem 6.3 PSPW Car-Parrinello Problem
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0 |
1625 |
Oct 23rd 7:28 am Frank d |
Understanding Gaussian cube output of total density using DPLOT
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1 |
3859 |
Oct 17th 3:21 pm Edoapra |
plt files from nwchem
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5 |
4265 |
Oct 17th 6:19 am Hhg |
error dft_inpana: non-integral # of electrons ?
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2 |
1876 |
Oct 16th 7:34 pm Mlozano |
error about input
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4 |
2039 |
Oct 16th 7:33 pm Mlozano |
NBO dipole analysis
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0 |
1716 |
Oct 8th 3:49 am P99 |