OpenMolcas |
Two-Electron Integrals |
OpenMolcas is a quantum chemistry computer software for multi-configurational wave functions originally developed at the University of Lund in the 1990s. Today it is an international software project with contributions from more than 10 international research groups. The software package has still focus on a multi-configurational wave function model, where the aim is to be able to simulate the chemical processes, as X-ray spectroscopy, photochemistry, photo-physics, etc. as accurate as possible. The software package is able to describe the molecular dynamics for both adiabatic and non-adiabatic chemical processes.
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Two-electron integrals is a mathematical entity that describes how two electrons interact with each other. This building block is an important part of the mathematical expressions and computer programs used to express and calculate the wave functions. Using alternative tensor representations, compared with the conventional representation of two electron integrals, one can rewrite expressions and writing computer programs so that they become much more efficient and can handle larger molecular systems. We use Cholesky decomposition to achieve this.
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