grimme-lab/gcp

Issues

• Unit tests break on `macos-14` using `gcc-14.2.0.1`

  #26 opened 4 months ago by marcelmbn
  0

• Valence minimal basis set (VMB) is declared in code but parameters cannot be retrieved

  #25 opened 6 months ago by awvwgk
  0

• Basis number count for def1-TZVP seems switched

  #24 opened 6 months ago by awvwgk
  0

• No basis number count defined for hsv

  #23 opened 6 months ago by awvwgk
  0

• No emiss defined for pob-dzvp basis set

  #22 opened 6 months ago by awvwgk
  0

• Please use externally installed mctc-lib and mstore packages before checking for bundled ones

  #21 opened 7 months ago by yurivict
  0

• PBEh-3c in ORCA 6 inconsistency with stand-alone

  #20 opened 7 months ago by maburs
  2

• Number of declared basis functions seems inconsistent with the basis

  #19 opened 7 months ago by wjg3
  2

• HSE-3c parameterization differs from reference

  #17 opened a year ago by TyBalduf
  1

• `-hess` flag seems to be ignored

  #18 opened a year ago by TyBalduf
  0

• Project URL https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/gcp is a broken link

  #16 opened 2 years ago by yurivict
  0

• results differ between classic and mctc

  #8 opened 4 years ago by loriab
  4

• Provide flag to enable damping for all methods

  #10 opened 4 years ago by awvwgk
  0

• Provide C API

  #5 opened 4 years ago by awvwgk
  0

• Include legacy command-line interface in build

  #6 opened 4 years ago by awvwgk
  0

• Package for conda-forge

  #4 opened 4 years ago by awvwgk
  3