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The task is to select Slater Determinants based on a given cost function.
There are methods for selecting SDs based on [excitation level](https://github.com/theochem/PyCI/blob/master/pyci/excitation…
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Hello,
I have been trying to run the python notebook tutorial and am running into some issues. Below are the details:
Python 3.9.12
MacOS Ventura 13.0.1
We are running the 2nd cell:
#MPI …
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hi all,
I'm running `GFN1-xTB` calculations (v0.3.0) via the Python API, and after fixing some weird numerical instability issues https://github.com/tblite/tblite/issues/103 I've got `GFN1-xTB` to …
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I've started investigating whether it's possible to run stable MD simulations using models trained on SPICE. I'm opening this issue as a place to describe my results and discuss approaches.
As a s…
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# This is an umbrella ticket for the alignment of EFO measurement/trait terms with OBA terms
The focus of this ticket is the table [oba-efo-unreviewed.dosdp.tsv](https://github.com/obophenotype/bio-a…
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Stargen Fake accretion process.
The other day I was looking at some of the Stargen code. I was looking for the file(s) that refer to the elements that are used in the accretion process, because the o…
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Dear developers,
Do you have any plans for implementing double-hybrid density functionals in the near future?
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I am trying to evaluate integrals over ECP potential operators. With a molecule object "mol", I can get a matrix of integrals with
=mol.intor("ECPscalar")
I was wondering, does this approach gi…
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## Description
Improve API and tests and code utilities of the existing Model Hamiltonian package.
## :books: Package Description and Impact
In many cases, the true many-electron Hamiltonian is …
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I am trying to migrate [vqe_h2o.ipynb](https://github.com/tencent-quantum-lab/tensorcircuit/blob/master/docs/source/tutorials/vqe_h2o.ipynb) to use `CO2` [carbon dioxide molecule](https://gist.github.…