Gaussian-n composite methods - Githubissues

psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.

BSD 3-Clause "New" or "Revised" License

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Gaussian-n composite methods #102

Open berquist opened 3 years ago

berquist commented 3 years ago

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
- [x] G1
- [x] 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

hokru commented 3 years ago

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')