Thread Title |
Replies |
Views |
Last Action |
dft_geopt_problem
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9 |
3942 |
Apr 19th 12:07 pm Bert |
organic Crystal optimization with plane waves
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1 |
2084 |
Apr 19th 2:00 am Gregorio GarcĂa |
lmbfgs minimization algorithm does not seem to work with R-3c space group
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0 |
1832 |
Apr 18th 2:01 pm Deburg0 |
TDDFT for exited state Raman
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1 |
2072 |
Apr 17th 11:10 am Niri |
MULTIPLICITY
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1 |
5016 |
Apr 13th 8:13 am Marcindulak |
Precision of the parameters in trj file
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2 |
1919 |
Apr 13th 12:30 am Guo |
NaNO3 optimization does not converge
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0 |
1698 |
Apr 8th 2:09 pm Deburgess |
IR frequencies of NaNO3 crystal
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0 |
2481 |
Apr 6th 7:44 pm Deburgess |
Problem doing calculation with ~20000 bqs
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2 |
1778 |
Mar 16th 10:46 am Niri |
Grid integrated density problem
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3 |
4850 |
Mar 7th 1:24 pm Bert |
Electron transfer between fragments of a conjugated molecule
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1 |
2664 |
Mar 7th 12:10 pm Bert |
did anyone know how to deal with the "Dimension mwm too small" error in md
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1 |
1925 |
Mar 7th 12:00 pm Bert |
Electrostatic Potential Fit
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0 |
2124 |
Mar 6th 9:58 am P99 |
how to plot the potential distribution including internal HF, XC etc, and external E-field etc
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1 |
2103 |
Mar 2nd 7:48 am Niri |
PDCharges
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12 |
3698 |
Feb 17th 6:54 pm Bert |
COSMO convergence
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7 |
3534 |
Feb 16th 7:27 am P99 |
I can't post in the compiling session
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4 |
4263 |
Feb 9th 4:44 am Marcindulak |
includestress vs includelattice
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1 |
2369 |
Feb 7th 12:30 pm Bylaska |
electron transfer: how can I calculate products structure?
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3 |
2960 |
Feb 1st 10:41 am Bert |
TDDFT output question
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4 |
3336 |
Feb 1st 10:37 am Guest - |
plane wave and band: why(how) are they different?
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3 |
2505 |
Jan 30th 4:28 pm Guest - |
when is 6.1 out?
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3 |
2208 |
Jan 29th 2:42 pm Jbaltrus |
topology problem
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3 |
2476 |
Jan 26th 1:18 pm Bert |
Topology
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2 |
2245 |
Jan 26th 10:59 am Bert |
source code
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1 |
1998 |
Jan 26th 10:57 am Guest - |
Can geometry optimization be done together with spin constrain (using cdft)?
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0 |
3259 |
Jan 20th 12:57 am Xiaotianzhou |