Re: [Jmol-users] does not read Gaussian molecular orbitals

[Andriy Z. <az...@uk...>]

Solution: If Gaussian changes the orientation of the molecule in single point calculations Jmol detects two models: MOs are in the last model.



 --- Original message ---
 From: "Andriy Zhugayevych" <az...@uk...>
 To: jmo...@li...
 Date: 1 July 2012, 19:11:10
 Subject: does not read Gaussian molecular orbitals
 
 


> Jmol does not read molecular orbitals from a Gaussian log-file if a symmetry is present: see two examples http://zhugayevych.me/_sourceforge/doesnt_read_MO.log and http://zhugayevych.me/_sourceforge/does_read_MO.log. You probably always can add "NoSymm" keyword but usually you want to see the symmetry of molecular orbitals.