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Here is a minimal example for an ASE OTF run which is essentially a stripped-down version of [`test_ase_otf.py`](https://github.com/mir-group/flare/blob/adca6a8153f38cfa9ccb0787a2fee2fc484593aa/tests/…
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The plan of bringing Libretime back from the old ages is still a main concern here. So I would like to propose a full rewrite of the project.
In order to do this I need to know a few things:
- **F…
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The below code is to find eigenenergies of 1D harmonic-like potential.
# ============================================================================
from qutip import *
import numpy as np
impor…
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## Summary
Is this project going to stick exclusively with the Xamarin Forms flavor of XAML? Is there any chance of adopting the "real" XAML from WPF/UWP? (TextBlock instead of Label, StackPanel in…
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**URL**: https://www.justdial.com/Bangalore/Q-Bar-Lounge-&-Terrace-Opp-Airtel-Office-Koramangala-7th-Block/080PXX80-XX80-160428141658-G4I5_BZDET/menu#/
**Browser / Version**: Firefox Mobile N…
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It appears that the basis set parser doesn't support really high-valency basis sets. For instance, Feller's aug-cc-pV10Z goes up to L=9. By this point, all the angular momentum symbols have been used …
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Give (at least numercally) the marginally bound and stable radius as well as the limits for the specific angular momentum for the q metric for given value of q. Also document (somewhere, at least) the…
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Currently GB returns one force, but two independent torques. This is not needed,
as the opposing torque can be calculated (as is the opposing force). It should instead
return a `ParticleForce`.
fweik updated
4 years ago
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Hello,
As stated above, it appears fine in the PSI4 output file however. When the overlap is transformed to the MO basis it appears correctly also (unit matrix).
To reproduce use the script he…
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These are the hydrogenic basis sets from J. Chem. Phys. 152, 134108 (2020); https://doi.org/10.1063/1.5144964
hgbs-9.gbs are optimized basis sets for Z=1-118 without polarization functions
hgbsp1-…