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16.8 Interface to MOLDEN

The geometries and orbitals can be saved for visualization using MOLDEN (see MOLDEN) using the PUT directive. In frequency calculations, also the normal modes are saved. An example is given below:

***,H2O angstrom !distances in angstrom geometry= !z-matrix input for h2o o h,o,roh h,o,roh,h,theta

roh=1.0 !bond distance theta=104.0 !bond angle

hf !do hartree-fock optg !optimize geometry at hf level frequencies !compute harmonic frequencies put,molden,h2o.molden; !save results in file h2o.molden

The file h2o.molden can be used directly as input to MOLDEN.



molpro@molpro.net 2012-02-11