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Hi!
Thanks for creating this very interesting tool and I am very curious to produce some results using your approach. However, it seems that running the tool takes a very long time, even with 60 co…
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![mrci](https://github.com/user-attachments/assets/82673581-b627-412b-a8fb-7697c562c974)
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Hi,
It is posible to print the 2-RDM matrix for the following methods ACI,PCI,DSRG and MRCI methods ?
Best,
Jose Luis
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There is currently no ability to handle properties specific to these kinds of jobs, such as state energies, transition energies, or orbital coefficients.
Parsers that would support some level of mult…
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Dear Devs,
I am using tomotwin as part of napari 0.4.18. I am running in clustering mode. The pixel size of my tomogram is 11.06, note that I did try to use e2proc3d with fourier shrink as writte…
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Dear Sir,
I have completed running trajectories in the SHARC-LVC interface and then diagnosed each trajectory using the $SHARC/diagnostics.py script. The problem I am encountering is that I get diffe…
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Dear Huanchen,
I've performed a DMRG-FIC-MRCISD calculation for the linear H16 chain, using the 3-21G basis set. This system has 0 core orbitals, 16 active orbitals, and 16 virtual orbitals, the ob…
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Hi, Huanchen (and other block2 developers),
I'm wondering what is the efficient way to run a DMRG-FIC-MRCISD job? I'm running a (16,16) job of a linear H16 chain, using the 3-21G basis set. Here is…
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Hello!
I am using TomoTwin to analyze my tomograms and I am in the step of Estimate UMAP manifold and Generate Embedding Mask.
When I run the command for that: _tomotwin_tools.py umap -i .out/e…
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Hi Felix, thanks for the nice program. It is really helpful!
I ran into trouble though trying to compute particle hole densities and transition densities with the orbkit interface.
```python
…