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Tried calculating excitation energies for benzene and found a discrepancy between PySCF and QChem.
Am I doing something wrong here?
Thanks!
PySCF Script:
~~~py
import numpy as np
from pyscf …
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I am making this issue to continue the discussion started in #841
In a nutshell, #841 adds a BuilderAndSolver with Constraints and now the main discussion is where and how to store the constraints…
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@lawrence-dol @barneycarroll @isiahmeadows @pygy @mindeavor @stevenvachon @kuraga @Zolmeister @ciscoheat @tivac
Hi guys, thought you may find this interesting....
I've been evaluating isomorphic, co…
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### Results of the SQP solver on the test problem ``ELEC``.
This problem is described in \[1\], problem 2, and consist of given ``np`` electrons, find the equilibrium state distribution (of minima…
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While working on solver improvements I came across a few phase diagram points that kept failing even when the test suite would pass. These should probably be added to the suite.
```python
db_alzn …
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Hi,
I am using Python based framework of SimpleElastix. I want to use different non-rigid registration method. I have some issues while using the APIs.
1. In Transformation enumeration ( GetDefaul…
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Over in my fork of webppl, I have an inference routine that implements various variational inference algorithms (ELBO maximization, EUBO minimization using posterior samples, and variational particle …
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### Description of the enhancement or error report
Create a Damper that limits the value of a variable to be within user-prescribed minimum or maximum values.
### Rationale for the enhancement or inf…
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Offshoot from #871.
Some way to provide engaged time data.
More from @breauxc:
> How do I get the ball rolling on the implementation of active engaged time? In the last couple of check-ins with Jos…
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@swails @jchodera @peastman
I have looked into the problems with the impropers and come up with a revised version of the matching code. Have a glance at the existing code: https://github.com/pandegr…