Versions and Changelog

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