FermiQC / Fermi.jl

Fermi quantum chemistry program
MIT License
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Desireble feature: Projected CC amplitudes #106

Open gustavojra opened 2 years ago

gustavojra commented 2 years ago

We have the feature of allowing the usage of an old RHF object as an initial guess to another RHF (e.g. small basis to larger basis or different geometries).

It is possible to have the same type of projection in CC theory: https://pubs.acs.org/doi/10.1021/ct100636a

This is a highly desirable feature in order to produce thermochemical protocols, such as Focal Point Analysis.