Version 1.2.0 of Siam Quantum

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

Other releases

  •  22 Mar 2013 10:48

Release Notes: The Minimum Energy Crossing Point (MECP) between two spin states can now be calculated.

  •  10 Mar 2013 19:02

Release Notes: MP2 mode is now much faster and requires little storage. The speed enhancement is achieved by multiple approximations and the support for parallel runs under HF, OPT, and MP2 modes.

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.

  •  07 Jun 2011 12:17

Release Notes: This minor performance improvement release stores integration results in memory in order to be reused in the next iterative cycle instead of re-calculating them. DIIS method has been implemented, allowing the iterations to converge to a solution faster.

  •  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.

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