Version 1.2.2

This revision includes improvement on CASPT2 energy and gradients, especially with imaginary shifts. Some minor bug fixes are also included. Happy New Year!

Version 1.2.1

This includes bug fixes for spin-free DKH analytical gradients, Molden interfaces and some improvements to the imaginary shift code for CASPT2 nuclear gradients.

Version 1.2.0

This version includes CASPT2 nuclear gradients with imaginary shifts. Several minor bug fixes are included.

Version 1.1.2

Changed the way the BOOST directory is specified. Several bug fixes included.

Version 1.1.1

Fix for a serious bug that affected the accuracy of single-state CASPT2 nuclear gradients with level shifts. In addition, nuclear gradients for spin-free DKH2 Hamiltonians have been made available in this release.

Version 1.1.0

This release includes major improvements on CASPT2 nuclear gradient code. In addition, 4RDM is no longer constructed explicitly in CASPT2 energy calculations. Several minor bug fixes are also included.

Version 1.0.1

This release includes a minor bug fix for relativistic CASSCF (all of the previous results are correct). A number of minor code improvements are included. In addition, it is now possible to apply a magnetic field in relativistic CASSCF.

Version 1.0.0

Initial release! Implements all of the features that are reviewed in DOI: 10.1002/wcms.1331