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Add this, with variable omega_0
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Hello again!
I tried using PBEh-3c as optimisation method and that seems to work great so far. They suggest, however, to use a scaling factor of 0.95 for computing thermodynamics. I added the follo…
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Given the fact that QRRHO is the default, the appropriate partition function should be used. It seems it is given in [10.1063/5.0061187](https://doi.org/10.1063/5.0061187), Eq. (7). The hindered rotor…
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The following is a brief, cascading outline of all contributions to thermochemistry:
- [x] G = H - T * S
- [x] H = U + kB * T
- [x] U = E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
- [x] …
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In the readme, the Grimme's qRRHO paper's doi is malformed by a trailing /full. Just get rid of that so the link works.
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I been fooling around snipping a few songs for tower use. I have them in a
public filefreak folder, not in the god-like form, but they play when loaded
into the sanctuary attack alert just fine…