Added a script of contained opt with sp#10
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kfir4444 wants to merge 1 commit intoORCAQuantumChemistry:mainfrom
Open
Added a script of contained opt with sp#10kfir4444 wants to merge 1 commit intoORCAQuantumChemistry:mainfrom
kfir4444 wants to merge 1 commit intoORCAQuantumChemistry:mainfrom
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@stgeo Hey, are you the maintainer of this repo? |
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Hello
This PR adds a new CompoundScript implementing an iterative constrained torsional scan in ORCA. The script performs a sequence of constrained optimizations at specified dihedral angles, followed by single-point calculations that reuse the converged orbitals from each optimization step. All key parameters—including the dihedral definition, scan range, number of steps, and methods for both optimization and single-point calculations—are exposed as variables for easy modification.
Thank you very much for your work, I'd love to contribute further and get some feedback 😄