A question about PTB
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vladislavivanistsev commented
Can optimization be done with PTB?
Currently, the answer is: "PTB not implemented for geometry optimization. Please use another method for optimization instead."
Is it because PTB is meant only for single-point calculations or optimization is not yet implemented?
Albkat commented
Yes, the PTB is used mainly for the SPs targeting accurate one-particle density matrices and their derivatives.