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" <[email protected]> To: [email protected] 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. ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
