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Hi, very nice project. Very nice to be able to try out the adaptive CC(P;Q) method and others in an easy way.
I was curious whether it would be possible to get the CC natural orbitals in the AO bas…
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It would be nice to have 3- and 4-electron reduced density matrices, especially (perhaps even exclusively) for the seniority-zero case, where the number of indices in these matrices is very small. Thi…
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It's possible that the large errors I'm seeing are coming from particle number violations. We could deal with this by:
1. don't start off the tree with the integral value, so that you just directly c…
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Is it correct to exclude the contribution of T1 in the non-canonical MP2 implementation? If non-canonical HF orbitals cannot not diagonalize Fock operator, T1 will not be zero in the first order wavef…
sunqm updated
3 months ago
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In many cases using dots (.) in subfolder names is desired or even created as output by analytical machines. If complete folders which contain subfolders with dots in the name, from the 3rd level on, …
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We should support 2-electron reduced density matrices from PySCF and PyCI.
Some (very old) work on 2-electron reduced density matrices was done by @matt-chan it seems:
https://github.com/theo…
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A multi-AZ PostgresQL based RDS instance is currently used for the production database.
While this provides daily snapshots for up to 35 days, it is desired that it be possible to recover up to the l…
ml019 updated
8 years ago
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**Describe the bug**
`calc_rdm_crossnobis` raises a strange error
**To Reproduce**
```
rdms = calc_rdm_crossnobis(ds, descriptor='event')
```
**Versions**
- rsatoolbox 0.1.3.dev44
- py…
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The main inputs required by EOMEE are the electron integrals and density matrices.
We should add some functions to get them from other quantum chemistry packages. For example, the electron integra…
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I wonder how the relatedness test would work for cosine similarity.
given crossnobis RDMs for multiple subjects and a model, cosine similarities cannot be tested against zero.
is there a simple way …