Projects / Siam Quantum / Releases / major feature enhancement

RSS All releases tagged major feature enhancement

  •  22 Mar 2013 10:48

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.

  •  23 Oct 2010 05:36

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.

  •  12 Jul 2010 08:24

Release Notes: Unrestricted Hartree-Fock calculation was added, which makes it possible to theoretically study an open-shell system such as triplet oxygen molecule.


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