Thread Title |
Replies |
Views |
Last Action |
Problem doing calculation with ~20000 bqs
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2 |
1775 |
Mar 16th 10:46 am Niri |
Grid integrated density problem
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3 |
4847 |
Mar 7th 1:24 pm Bert |
Electron transfer between fragments of a conjugated molecule
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1 |
2661 |
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 |
1922 |
Mar 7th 12:00 pm Bert |
Electrostatic Potential Fit
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0 |
2121 |
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 |
2100 |
Mar 2nd 7:48 am Niri |
PDCharges
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12 |
3695 |
Feb 17th 6:54 pm Bert |
COSMO convergence
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7 |
3531 |
Feb 16th 7:27 am P99 |
I can't post in the compiling session
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4 |
4260 |
Feb 9th 4:44 am Marcindulak |
includestress vs includelattice
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1 |
2366 |
Feb 7th 12:30 pm Bylaska |
electron transfer: how can I calculate products structure?
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3 |
2957 |
Feb 1st 10:41 am Bert |
TDDFT output question
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4 |
3333 |
Feb 1st 10:37 am Guest - |
plane wave and band: why(how) are they different?
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3 |
2502 |
Jan 30th 4:28 pm Guest - |
when is 6.1 out?
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3 |
2205 |
Jan 29th 2:42 pm Jbaltrus |
topology problem
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3 |
2473 |
Jan 26th 1:18 pm Bert |
Topology
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2 |
2242 |
Jan 26th 10:59 am Bert |
source code
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1 |
1995 |
Jan 26th 10:57 am Guest - |
Can geometry optimization be done together with spin constrain (using cdft)?
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0 |
3256 |
Jan 20th 12:57 am Xiaotianzhou |
How can I add a point charge near the molecules in QM calculation
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1 |
1854 |
Jan 18th 9:57 pm Niri |
Can't submit to Compiling forum
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7 |
3545 |
Jan 6th 1:55 pm Marcindulak |
internal coordinates problem
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5 |
7365 |
Dec 28th 2:04 pm Bert |
restart problem
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3 |
2229 |
Dec 22nd 3:25 pm Bert |
how to get ecce output file after calculation
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1 |
2122 |
Dec 22nd 3:22 pm Bert |
How to get the bond vibrational frequency from the output file?
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1 |
2430 |
Dec 22nd 3:20 pm Bert |
reproducing data in restarting CPMD simulation
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0 |
2437 |
Dec 12th 10:09 pm Yshan |