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Hello,
Is there any reason why I should expect a sign discrepancy between values in PySCF (2.6.2) and ORCA (6.0.0) of overlap integral of f+3 and f-3 functions (in def2-tzvp and/or def2-tzvpp basis…
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Hello, thanks for the lovely and clean package!
I'm curious if you've considered adding a ``calc_hessian`` call to ``Engine()``, so that analytic Hessians might be employed where possible? I know `…
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Right now we, [in the spirit of Henry Ford](https://en.wikipedia.org/wiki/Ford_Model_T#Colors), support writing input files for any quantum chemistry software "as long as it is Gaussian." We have some…
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Hi!
I really liked your video on information speed in a medium and, as it's something I've been interested in for a while, I'd like to help with improving your pulse-medium simulation. I'm a quantu…
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Hello,
I have seen literature regarding the implementation of SHARC surface hopping simulations to describe ISC dynamics of nucleobases and small molecules. Can the methodology be applied to describe…
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hello, I wish to build the SAD Guess independently in `psi4` without running any SCF calculation. is this possible?
I came across this page in the docs: https://psicode.org/psi4manual/master/api/ps…
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Hi - Sorry this is not really an issue, but more of an attempt to make contact.
Very nice to discover this module. I hope too try it out soon. I've been working on [JuLIP](https://github.com/libAtom…
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Currently, most samples only have a C# host program. It would be nice if more or even most samples demonstrated how to use Python to call into Q#.
## Samples with Python Hosts ##
- algorithms
…
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lets use coq unimath to decribe a room design using sheaves of rings in analytical geometry
That sounds like a very challenging and interesting task. Coq is a proof assistant that allows you to wri…
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| software | pydantic v1 only (API v1) [^1] | pydantic v1/v2 tolerant (API v1) | pydantic v2 only (API v2) |
|-----------------------|---------------------------|-------------------…