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Add hessian calculation to calculator type #569

Merged
merged 1 commit into from
Feb 7, 2022
Merged

Add hessian calculation to calculator type #569

merged 1 commit into from
Feb 7, 2022

Commits on Feb 7, 2022

  1. Add hessian calculation to calculator type 

    - move numerical hessian calculation to base calculator
- move call to aoforce for analytical hessian to Turbomole calculator
- calculators know whether they are threadsafe for parallelization
- allow Orca calculator to obtain analytical hessian via anfreq
- some cleanup about singlepoint wrappers
    @awvwgk
    awvwgk committed Feb 7, 2022
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