Gaussian can produce natural transition orbitals in the log-file by running
# B3LYP 6-31g sp gfprint pop(full,nto) TD(singlets,nstates=3) Density(transition=<transition number>) See the sample output http://zhugayevych.me/_sourceforge/NTO.log. In that output the natural transition orbitals are listed under the keyword "Alpha spin Natural Transition Orbitals" (the meaning of the eigenvalues is described in the paper cited in the Gaussian manual) whereas the ordinary molecular orbitals are listed under the keyword "Molecular Orbital Coefficients" (they are visualized by Jmol). It would be great if Jmol could read the natural transition orbitals, because the alternative way to visualize them, as described in the Gaussian manual, is rather cumbersome. ------------------------------------------------------------------------------ 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 Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
