QuantumPioneer Initial Release (v1.0.0) #11
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This PR and its pair on
databases(QuantumPioneer/databases#4) will be the first release of the code surrounding the data itself, though not the data itself which will be available with the eventual publication.This PR resolves #5 by implementing the following:
For ORCA:
For Gaussian, these will almost definitely be added:
and these might be added:
multipole moments, up to quadrupole (?)just got the dipole