GAMGI Keywords: Orbital

Orbital
Only the low-level engine infra-structure of orbital objects is implemented so far. The goal is to describe: 1) simple hydrogen-like orbitals, s, p, d, f, etc., and its hybridisations, sp, sp2, sp3, etc.; 2) complex representations of the electronic clouds surrounding the nucleus, commonly provided by combinations of Gaussian, Slater and plane wave analytic functions; 3) combinations of numerical functions usually described by spline line coefficients; 4) pseudo-potentials electronic descriptions. The main difficulty with orbitals is to collect the data from files with completely different formats, provided by Gaussian, ADF, DSolid, Plana, etc. and build a common way to handle all this information. This problem must be correlated with the way GAMGI handles input/output data. Orbitals can own text objects, so for example the name of the orbital can be attached to it.
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