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Similar to the metagrating, quantities such as wavelength, excitation ports, and output port labels should be returned
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I am trying to run a TD-DFT calculation for a (comparably) large organic molecule, but I am failing to reach convergence. As far as I can tell, the only ''natural'' parameter to control a TD-DFT calcu…
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Our space state matrix `A` has to be assembled every time we change the speed. This can be a problem for numerical integration.
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*Description: A clear and concise description of what the bug is.*
Not a bug.
When I looked into the example of **spheres**, the terminal boundary condition is used and no voltage value is assigned…
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I'm working with the emissivity of some carbon lines, and for that I need data of PECs, which can be downloaded from https://open.adas.ac.uk/. However, even with all the data of the specific carbon li…
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### Simulation tool
---
id: vcell
version: 7.6.0.40
specificationsUrl: https://github.com/virtualcell/vcell/releases/download/7.6.0.40/biosimulators.json
specificationsPatch:
version: 7.6.0.40…
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Possibly related to #2083.
I'm trying to perform a TD calculation on a simple molecule of N-Me-acetammide.
This is my script:
`from pyscf import gto
from pyscf import scf, dft, tddft
import nu…
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## What?
The current `optimize_traj_black_box` function is hundreds of lines long with nested if statements. The code will become even more unreadable as additional constraints are added.
We want …
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When I run that dataset with VINS-MOMO, the terminal keeps having the error message, "IMU excitation not enouth! Not enough features or parallax; Move device around",can you help me and give me some a…