This tutorial demonstrates how to perform extended Huckel theory (EHT) calculations built-in in Libra In addition, it covers the visualization of produced MOs (.cube files), computing and visualizing pDOSs
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This tutorial demonstrates how to perform extended Huckel theory (EHT) calculations built-in in Libra In addition, it covers the visualization of produced MOs (.cube files), computing and visualizing pDOSs