Dear all, I often use jmol to visualise orbitals from turbomole and molcas calculations. Many of the systems that I work on incorporate actinide ions and therefore have basis sets including g-like polarisation functions. An old version of jmol (12.0) would successfully open molden files even if g-functions were present in the basis set, but the visualised molecular orbitals didn't appear to share the symmetry of the molecule. If I try and open the same molden file using jmol 12.2 I get the following error:
script ERROR: Error reading file at line 87: g 1 1.00 8 for file E:/tmp/UCl6.molden type Molden And so presumably support for basis sets involving g-functions has been removed. Will this change in the future? I use jmol visualisation in order to get a feel for appropriate active spaces in multiconfigurational calculations and currently run separate calculations without g-functions in order to get the visualisation. Best wishes, Andy -- Dr. Andy Kerridge EPSRC Career Acceleration Fellow Department of Chemistry, University College London, 20, Gordon Street, London, WC1H OAJ +44 (0)20 7679 5814 [email protected] http://www.ucl.ac.uk/~ucapake http://www.ucl.ac.uk/silva/chemistry/staff/fellows/andy_kerridge ------------------------------------------------------------------------------ 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
