Check status of PySCF: Is the second-order CPKS implemented?

takafumi-shiraogawa / AQA

Modified Supplementary_code_for_Quantum_Alchemy.

MIT License

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Check status of PySCF: Is the second-order CPKS implemented? #4

Closed takafumi-shiraogawa closed 1 year ago

takafumi-shiraogawa commented 1 year ago

The second-order CPKS and CPHF equations are not implemented. These equations are sometimes required in the formulation of third-order derivatives and not used in the implementation.