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Gaussian-n composite methods #102

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berquist
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Description

This adds the Gaussian-n (Gaussian-1, Gaussian-2, ...) composite methods for thermochemistry.

What are your new additions? Please provide a brief list.

  • New Features

    • G1
    • G2 and G2(MP2)
    • G3 and G3(MP2)
    • G4 and G4(MP2)
  • Changes

    • None for existing code.

Any questions for the community?

  • Not right now. I think I uncovered a strange or wrong keyword in Psi4's composite code, but I need to check (this was ~2 years ago).

Status

  • Click when ready for review-and-merge

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@dgasmith dgasmith left a comment

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This is really cool, thank you for starting in on these!

@hokru
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hokru commented Oct 21, 2020

PSI4 has G1/G2 methods. I think they are undocumented? Or at least hidden. Could be useful for comparison.
https://github.com/psi4/psi4/blob/master/psi4/driver/gaussian_n.py
energy('g2')

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3 participants