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10.3.1 Visualization of results using Molden

Geometry, molecular orbital, and normal mode information, when available, is dumped by PUT,MOLDEN in the format that is usable by MOLDEN.

The interface to the gOpenMol program offers an alternative visualization possibility, and is described in section 38.8.

The example below generates all the information required to plot the molecular orbitals of water, and to visualize the normal modes of vibration:

h2o_put_molden.com

The example below does a difference density by presenting its natural orbitals to MOLDEN. Note that although MOLDEN has internal features for difference density plots, the approach shown here is more general in that it bypasses the restriction to STO-3G, 3-21G, 4-31G and 6-31G basis sets.

h2o_diffden_molden.com



molpro@molpro.net 2017-12-12