Versions and ChangelogΒΆ

Note

Release candidates and beta versions are not listed here.

Version 6.2
  • Bugfix: Fukui index calculation
  • Bugfix: wrong forces in FIRE optimizer
  • Bugfix: $cube instructions were not read
  • Bugfix: Input error for $gbsa data group
  • GFN0-xTB Hamiltonian consistent with ChemRxiv preprint
  • periodic boundary conditions for GFN0-xTB
  • preliminary implicit solvation model GBSA for GFN0-xTB
Version 6.1.4
  • Bugfix: parallisation error in GBSA
Version 6.1.3
  • added FIRE and L-ANCopt as optimization engines
  • Bugfix: FOD calculation was using wrong density
Version 6.1.2
  • Bugfix: wrong convergence threshold for RF solver
Version 6.1.1
  • Bugfix: wrong constraining energy in xtbscan.log
  • Bugfix: symmetry finder was inactive
Version 6.1
  • removed isotope input
  • Turbomole basis and mos printout
  • ORCA GBW file printout
  • metadynamics runtyp added
  • GFN0-xTB implemented
  • completely tunable model Hessian for optimizer
  • separated fixing and constraining
  • elementwise fixing and constraining
  • new geometry summary printout for optimizations
  • better printout for optimizer (RMSD, energy gain)
  • profiling printout for SCC and optimizer
  • adjustable SASA grid for GBSA
  • case insensitive solvent strings for GBSA
  • Bugfix: mode following printout crashes for large systems (>100 atoms)
Version 6.0.2
  • Bugfix: timings wrapped around
Version 6.0.1
  • additional GFN2-xTB GBSA parameteres added
  • Bugfix: molden.input could not be disabled
  • Bugfix: deallocation error in mode following
Version 6.0
  • GFN2-xTB GBSA parameteres added
  • internal parameter files
  • detailed input
  • XTBPATH variable
  • parallel Hessian with GBSA
  • logfermi wallpotential added
  • sdf input files supported
  • automatic Fukui indices and electrophilicity index