Symmetry operations for NCI complexes with MindlessGen

[jonathan-schoeps]

Turbomole Interface

Similar to the ORCA interface, a new interface must be developed to support Turbomole calculations.

Tasks

• Adapt interface ideas and input file creation concepts from CENSO.
• Keep in mind that Turbomole coordinates are provided in Bohr. However, aim to use .xyz files for conversion to coord.

Symmetry

This change will be implemented in the post-processing step.

Main Concept:

1. Generate a mindless molecule and perform the refinement step (no changes required here).
2. The xTB optimized molecule will then be subjected to transformations such as shifting, rotation, inversion, etc., using rotation matrices.
3. A Turbomole calculation will be performed while preserving symmetry.

Implementation Strategy

• Add a new block to the main program, analogous to the post-processing block.
• Enable or disable this feature as required, similar to the post-processing feature.
• Create a new class, such as structure_modification.