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Dear Prof. Schmidt,
I have started using your quite lately. It runs fine on most of the systems but fails on molecules like CO or H2O. I don't get any errors until generating wavefunction.dat file…
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Since we are using a 4 ch ADC, we can use the [AD8618](https://www.analog.com/en/products/ad8618.html) 4 ch low-offset amplifier for the transimpedance amplification.
This way, we end up with one cha…
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If I run the `post-proc.py` on 2018 sample
```bash
root://cms-xrd-global.cern.ch//store/mc/RunIISummer20UL18NanoAODv9/GluGluHToZZTo4L_M125_TuneCP5_13TeV_powheg2_JHUGenV7011_pythia8/NANOAODSIM/106X…
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The 1D core profile has to be projected to 2D R,Z space. `SD4SOLPS.core_profile_2d()` can be used for this purpose, although importing it from SD4SOLPS when GGDUtils is imported by SD4SOLPS might be a…
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@Lingen1218 and Long Yang noticed that we are not subtracting the ionization potentials from the ion background in the Thomas-Fermi implementation of the collisional ionization. We do subtract the new…
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Hi I am using the HOMO, LUMO function, but I found the conflicts online.
HOMO = scf_wfn.epsilon_a_subset('AO', 'ALL').np[scf_wfn.nalpha()]
LUMO = scf_wfn.epsilon_a_subset('AO', 'ALL').np[scf_wfn.na…
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From shk3
https://sourceforge.net/apps/trac/jchempaint/ticket/34
Also, currently there is no limit on charge value. I can do a charge +102 on carbon. This should be not allowed.
OTOH, MSketch allows…
rwst updated
12 years ago
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Hi,
After femtosecond laser excitation of metals is it assumed that the electronic thermal conductivity (k_el) varies in the way:
k_el = k_0*(Te/Ti),
where k_0 - is the initial electronic thermal…
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Signal-to-noise calculation at stage2:
Reversed arguments in line 446 and raising the magnitude twice to the power 10**(-0.4* ) might affect the reference_image selection in some cases. Temporary zer…