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19.9 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 2017-12-17