`xyz` file changes and more DFT options in post-processing - Githubissues

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

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`xyz` file changes and more DFT options in post-processing #10

Closed marcelmbn closed 1 month ago

marcelmbn commented 1 month ago

Changed

Default file name of .xyz file contains prefix mlm_
Comment line of .xyz file contains the total charge and number of unpaired electrons
Default ORCA calculation changed from r2SCAN-3c to PBE/def2-SVP

Added

Optimization via DFT in the post-processing step
Detailed input of ORCA settings (functional, basis, grid size, SCF cycles, ...) possible
Maximum number of optimization cycles are an argument for the QMMethod.optimize base function