Skip to content

v0.7.0-beta
Compare
Choose a tag to compare
@MtoLStoN MtoLStoN released this 11 Mar 15:37
· 23 commits to main since this release
v0.7.0-beta
dd7e64e

This is a feature release. Happy testing.

  • Implemented a thermodynamic correction for the gas phase
  • Implemented a density based state correction to the solvation free energy
  • Added the possibility to use existing calculations or cosmo files by using no driver (prog=NONE)
  • Added new Databases for TM, ORCA and gTB
  • Implemented a prepTM routine, omitting the need to create a control file (only needs coord now)
  • Added an Isodens Mode (in development). Creates an isodens cavity using TM, calculates the averaged isodens radii and uses these averaged radii to create the SMD cavity.
  • Implemeted a P-gTB Driver
  • Improved Error Handling, Bugfixes, and some parameter optimization
  • It's way faster now!
Assets 3
Loading