MOLDEN

Description

A molden file format can be generated as an output for orbitals, geometries, and vibrational frequencies. If a geometry optimization is performed, a molden file is generated that contains the geometry at each step in the optimization by default.

A molden file can also be read to restart calculations. See the molecule section for more information.

Keywords

file

Description: Name of the file to be generated
Datatype: string

orbitals

Description: Molecular orbitals are written to the molden file.
Datatype: bool
Default: false

vibration

Description: The vibrational frequencies, infrared intensities, and the cartesian eigenvectors of the normal modes are written to the molden file.
Datatype: bool
Default: false

Example

Sample input

Write molecular orbitals:

{ "bagel" : [

.... energy calculation....

{
  "title" : "print",
  "file" : "orbitals.molden",
  "orbitals" : true
}

]}

Write results from a vibrational frequency calculation:

{ "bagel" : [

.... energy and Hessian calculation ....

{
  "title" : "print",
  "file" : "freq.molden",
  "vibration" : true
}

]}

References

Description of Reference Reference
Molden and the model file format www.cmbi.ru.ml/molden