- Import supports the Gaussian log file format.
Background & Context
- MIME type: chemical/x-gaussian-log
- Gaussian log file.
- Used to store results of quantum chemistry calculations.
- Plain text format.
- Import["file.log"] imports a Gaussian log file as a Molecule object.
- See the following reference pages for full general information:
Import import from a file CloudImport import from a cloud object ImportString import from a string ImportByteArray import from a byte array
- General Import elements:
"Elements" list of elements and options available in this file "Summary" summary of the file "Rules" list of rules for all available elements
- Data elements:
"Molecule" a symbolic representation of the molecule model "Metadata" an Association containing results from the file
- Results such as molecular-orbital energies and occupation are stored in the "Metadata".
- The calculation results are also included in the "Molecule" element. Use mol["MetaInformation"] to retrieve them from the molecule mol.
- Three-dimensional coordinates from the log file are stored in the molecule in the AtomCoordinates option value.
- Use mol["AtomCoordinates"] to retrieve the coordinates from the imported molecule mol.
Examplesopen allclose all
Basic Examples (1)
Import a Gaussian log file as a molecule:
Dipole and orbital information is stored in the molecule's MetaInformation:
Some Gaussian log files contain information on the normal vibrational modes:
Assume a Lorentzian line shape for each mode, and plot the calculated infrared absorption spectrum:
Use the Cartesian displacement vectors to make animations of the normal vibrational modes:
Create a function to generate an animation:
Animate the asymmetric chlorine stretching mode: