Release Notes: The Minimum Energy Crossing Point (MECP) between two spin states can now be calculated.
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.
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.
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: This major bugfix and performance improvement release is four times faster, has better convergence behavior, and can interface with visualization software such as Gabedit. The enhanced speed is due to the use of a density matrix to help pre-screen 2-electron integrals, and better handling of memory usage.
Release Notes: Unrestricted Hartree-Fock calculation was added, which makes it possible to theoretically study an open-shell system such as triplet oxygen molecule.
Release Notes: Minor improvements and bugfixes. Siam Quantum (SQ) runs much faster using a well-known technique whereby the 2-electron integrals have been grouped into "shell". It is now feasible for SQ to perform calculations on buckyball (C60). Many parameters can now be controlled using command-line options. A bug regarding the xyz format is now fixed.
Release Notes: A minor bugfix regarding reading XYZ file format and adding support for plotting molecular orbitals in CUBE file format.
Release Notes: This initial release includes Hartree-Fock method calculation.