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How can I visualize orbitals with Jaguar?

April 26, 2017Jaguar orbitals Visualize

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How can I visualize orbitals with Jaguar?

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Maestro 5.1 and later can plot isosurfaces for orbitals, densities, and electrostatic potentials calculated by Jaguar. The Jaguar Quick Start Guide contains instructions for plotting orbitals. In addition, there are two freeware programs that can visualize orbitals calculated by Jaguar: Molden and gOpenMol. Molden is available from: http://www.caos.kun.nl/~schaft/molden/molden.html and gOpenMol is available from: http://www.csc.fi/gopenmol/ Each program recognizes a different type of file. gOpenMol reads Jaguar .plt files, which can be created by including a &plot section in your input file. Molden reads a special file, which can be created by including the keyword ip90=2 in the Jaguar input file. Note that the &plot section is now deprecated. Surface plots can now be set up using &gen section keywords.