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GaussianLog

  • 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

Import Elements

  • 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.

Examples

open allclose all

Basic Examples  (1)Summary of the most common use cases

Import a Gaussian log file as a molecule:

In[1]:=1
✖
https://wolfram.com/xid/0bkbmpxq0b09m-vga
Out[1]=1

Show the molecule in 3D:

In[2]:=2
✖
https://wolfram.com/xid/0bkbmpxq0b09m-iuwiqw
Out[2]=2

Dipole and orbital information is stored in the molecule's MetaInformation:

In[3]:=3
✖
https://wolfram.com/xid/0bkbmpxq0b09m-f4lsbf
Out[3]=3

Scope  (2)Survey of the scope of standard use cases

Some Gaussian log files contain information on the normal vibrational modes:

In[1]:=1
✖
https://wolfram.com/xid/0bkbmpxq0b09m-eti8h0
Out[2]=2

Assume a Lorentzian line shape for each mode, and plot the calculated infrared absorption spectrum:

In[3]:=3
✖
https://wolfram.com/xid/0bkbmpxq0b09m-d5iiv6
In[5]:=5
✖
https://wolfram.com/xid/0bkbmpxq0b09m-hjqvc0
Out[5]=5

Use the Cartesian displacement vectors to make animations of the normal vibrational modes:

In[1]:=1
✖
https://wolfram.com/xid/0bkbmpxq0b09m-6wuwoo
Out[1]=1

Create a function to generate an animation:

In[2]:=2
✖
https://wolfram.com/xid/0bkbmpxq0b09m-qipab4
In[3]:=3
✖
https://wolfram.com/xid/0bkbmpxq0b09m-rgmo6b

Animate the asymmetric chlorine stretching mode:

In[4]:=4
✖
https://wolfram.com/xid/0bkbmpxq0b09m-m9bzx0
Out[4]=4

Animate the symmetric chlorine stretching mode:

In[5]:=5
✖
https://wolfram.com/xid/0bkbmpxq0b09m-3k9i1u
Out[5]=5