Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
When rendering orbitals on the basis of a Gaussian formatted checkpoint file, I encountered cases when the rendered picture of d orbitals is incorrect. Only tested with 5D orbitals. The problem seems to originate from a wrong formula for the d-0 component.
Attached is a test case for FeCl4-: correct rendering with Gaussview, incorrect rendering with Avogadro 1.1.1 (note the nodal structure around Fe), source FChk file.
When rendering orbitals on the basis of a Gaussian formatted checkpoint file, I encountered cases when the rendered picture of d orbitals is incorrect. Only tested with 5D orbitals. The problem seems to originate from a wrong formula for the d-0 component.
Attached is a test case for FeCl4-: correct rendering with Gaussview, incorrect rendering with Avogadro 1.1.1 (note the nodal structure around Fe), source FChk file.
Reported by: rokoba83