Which software package is best for CCSD(T) optimization of large molecules?

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You Chen

Nishat Tasnim Liza , PSI4 or molpro would be more efficient to optimize geometry structure than the others. But since CCSD(T) is too expensive, people don't recommend to optimize molecules at this level. Also, geometry optimization isn't sensitive to the calculation level, so DFT method is generally enough for this task, such as B3LYP.

Chinaza Godswill Awuchi

Kindly check https://pubs.acs.org/doi/10.1021/acs.jctc.9b00511

Also check https://d-nb.info/991298535/34

Daniel Sethio

Cfour (http://www.cfour.de/) has an analytical hessian for CCSD(T) calculations.