Added a framework to do the DKH scalar relativistic corrections in PySCF #133
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There might be some permission issues (not sure of, though). Hence I have decided to close this PR. |
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Reopened PR #130, #132 to create a new PR due to the previous one being closed after fetching new branches in my local fork.
In this PR.
DKH Scalar Relativistic Corrections (DKH2-DKH4) added.
Framework
Example
Test Case
I have tested the implementation of the method against the orca and psi4 implementations.
Any comments or suggestions to improve the interface are welcomed