All releases tagged major feature enhancement
Release Notes: The Minimum Energy Crossing Point (MECP) between two spin states can now be calculated.
Release Notes: Electron correlation energy using Moller-Plesset perturbation theory (MP2) is now available. Calculated results can now be stored in a checkpoint file. The bug related to DIIS convergence method has been fixed.
Release Notes: Geometry optimization and population analysis are now available. The calculation of forces acting on nuclei within a molecule was implemented, which makes it possible to predict the three dimensional structure of the molecule using only a fundamental equation of quantum mechanics, the Schrödinger equation.
Release Notes: Unrestricted Hartree-Fock calculation was added, which makes it possible to theoretically study an open-shell system such as triplet oxygen molecule.
