Nanosurf Lab example https://nanosurf.fzu.cz/wiki/ 2026-04-21T17:20:24+0200 Nanosurf Lab https://nanosurf.fzu.cz/wiki/ https://nanosurf.fzu.cz/wiki/lib/tpl/dokuwiki/images/favicon.ico text/html 2011-02-18T13:13:00+0200 Anonymous (anonymous@undisclosed.example.com) example:electronic_structure_analysis https://nanosurf.fzu.cz/wiki/doku.php?id=example:electronic_structure_analysis&rev=1298031180&do=diff Eigen-spectra Once we have obtained an optimized atomic configuration,we can perform electronic structure analysis. To obtain the detail information about energy spectra of the molecule, we perform one-time step run with fixed charges (our optimized structure is stored in text/html 2011-02-18T13:13:00+0200 Anonymous (anonymous@undisclosed.example.com) example:molecule https://nanosurf.fzu.cz/wiki/doku.php?id=example:molecule&rev=1298031180&do=diff * Structure optimization * Electronic structure analysis text/html 2011-02-18T13:13:00+0200 Anonymous (anonymous@undisclosed.example.com) example:structure_optimization https://nanosurf.fzu.cz/wiki/doku.php?id=example:structure_optimization&rev=1298031180&do=diff Here we describe how to perform structure optimization of a simple molecule using new version of Fireball. These are minimal steps required to optimize atomic structure using quenching optimization method: atomic structure In this particular case, we are going to optimize atomic structure of [