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Commits on Aug 17, 2024

• Include hint to ORCAbasissets

  marcelmbn

  authoredAug 17, 2024
  937e671

• partially revert deleting the input files, moving other basis set formats to 'vDZP_library'

  marcelmbn

  committedAug 17, 2024
  1f268b8

• update basis set and ecp files with one common file in the correct TURBOMOLE format

  marcelmbn

  committedAug 17, 2024
  990cdde

Commits on Aug 5, 2024

• Include citation in README.md

  marcelmbn

  authoredAug 5, 2024
  87cacdd

Commits on Jul 29, 2024

• Make README.md clearer

  marcelmbn

  authoredJul 29, 2024
  2290104

• fix type in --help output

  marcelmbn

  committedJul 29, 2024
  90666a0

• Correct manual entry.

  marcelmbn

  authoredJul 29, 2024
  ee507f3

• Hint to ORCA6

  marcelmbn

  authoredJul 29, 2024
  067fc2b

Commits on Jun 17, 2024

• update to latest stdlib update (int_size -> int_index)

  marcelmbn

  committedJun 17, 2024
  0b30b97

Commits on Oct 25, 2023

• Correct wrong default basis set position in documentation

  marcelmbn

  committedOct 25, 2023
  54dd167

• character variables allocatable if possible

  marcelmbn

  committedOct 25, 2023
  7e033fc

• Update README.md to highlight fpm 0.9.0 requirement.

  marcelmbn

  authoredOct 25, 2023
  9f93e19

• correct error in versioning

  marcelmbn

  committedOct 25, 2023
  23db41d

• Update also --help page

  marcelmbn

  committedOct 25, 2023
  032fc8a

• Update o4wb3c features to q-vSZP stand-alone

  marcelmbn

  committedOct 25, 2023
  43662c3

• Compliance with fpm 0.9.0

  marcelmbn

  committedOct 25, 2023
  8de2389

Commits on May 30, 2023

• Merge branch 'main' of github.com:grimme-lab/ORCA4wB97X-3c into main

  marcelmbn

  committedMay 30, 2023
  f87664d

Commits on May 26, 2023

• Print hirshfeld charges

  marcelmbn

  committedMay 26, 2023
  2a39299

Commits on Apr 13, 2023

• Update README.md

  marcelmbn

  authoredApr 13, 2023
  fa5fc15

Commits on Feb 22, 2023

• Correct atom symbols

  marcelmbn

  committedFeb 22, 2023
  7736587

Commits on Jan 8, 2023

• Update README.md

  marcelmbn

  authoredJan 8, 2023
  414e3cd

• Update README.md

  marcelmbn

  authoredJan 8, 2023
  62533db

• Removed printout artifacts and better flag handling.

  marcelmbn

  committedJan 8, 2023
  48c5309

• Merge branch 'main' of github.com:grimme-lab/ORCA4wB97X-3c

  marcelmbn

  committedJan 8, 2023
  2c36ea9

• Cleaner and nicer for release.

  marcelmbn

  committedJan 8, 2023
  6d70fe7

• Update README.md

  marcelmbn

  authoredJan 8, 2023
  94c77f2

• Update README.md

  marcelmbn

  authoredJan 8, 2023
  a3ad1d9

• deleted unnecessary files.

  marcelmbn

  committedJan 8, 2023
  f9af55f

• Update README.md

  marcelmbn

  authoredJan 8, 2023
  761b465

• Update README.md

  marcelmbn

  authoredJan 8, 2023
  a311200

• Update README.md

  marcelmbn

  authoredJan 8, 2023
  e33f0b5

• Updated README.md

  marcelmbn

  committedJan 8, 2023
  be50b87

• cleaned up unnecessary files

  marcelmbn

  committedJan 8, 2023
  1359893

• Fully working version; ECP read-in and printout finished, including sorting

  marcelmbn

  committedJan 8, 2023
  e8fb466

Commits on Jan 7, 2023

• Started ECP routine

  marcelmbn

  committedJan 7, 2023
  57d8a67

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