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

Merged
merged 3 commits into from
Aug 21, 2024
Merged

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

merged 3 commits into from
Aug 21, 2024

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marcelmbn
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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

@marcelmbn
add 'mlm_' prefix to file name and include charge and unpaired electr…
f1a8642 
…ons in XYZ file

Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn
detailed DFT settings and adjustable number of geometry opt cycles
24e8a88 
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn
Merge branch 'grimme-lab:main' into fix/markdown_typos
efbd4b0
@marcelmbn marcelmbn added the enhancement New feature or request label Aug 21, 2024
@marcelmbn marcelmbn added this to the v1.0.0 milestone Aug 21, 2024
@marcelmbn marcelmbn self-assigned this Aug 21, 2024
@marcelmbn marcelmbn merged commit 9f35859 into grimme-lab:main Aug 21, 2024
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@marcelmbn marcelmbn deleted the fix/markdown_typos branch August 21, 2024 12:34
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@thfroitzheim thfroitzheim Awaiting requested review from thfroitzheim

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@marcelmbn marcelmbn

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