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Replies |
Views |
Last Action |
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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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
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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
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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 |
error about input
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4 |
2041 |
Oct 16th 7:33 pm Mlozano |
NBO dipole analysis
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0 |
1718 |
Oct 8th 3:49 am P99 |
Charge on each entity
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1 |
1669 |
Oct 7th 2:23 pm Niri |
What are the function calls necessary to get basis set and geometry handles?
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1 |
1829 |
Oct 7th 2:21 pm Niri |
strange behavior on Driver module
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2 |
1664 |
Sep 27th 2:05 am Varnon |
A error about: task sodft energy
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6 |
2666 |
Sep 20th 6:21 pm Edoapra |
Run job with ANO-RCC basis set
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1 |
2898 |
Sep 16th 9:34 am Edoapra |
Lowdin population analysis
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2 |
2399 |
Sep 13th 3:31 pm Mahbub03 |
failed dft optimize
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1 |
1631 |
Sep 13th 9:58 am Edoapra |
CDFT convergence issue
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0 |
2188 |
Sep 9th 1:16 pm Mahbub03 |
Mulliken analysis help
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0 |
3718 |
Sep 3rd 5:06 am P99 |
How to get the open shell singlet state (singlet biradical) of ozone (O3)
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14 |
16535 |
Sep 3rd 3:00 am Shahabnaghavi |