Formatted Gaussian Checkpoint Files

Chimera can read molecular structures from formatted Gaussian checkpoint files. This file type is indicated by the filename suffix .fchk or by using prefix:filename in the command line, where prefix is fchk or gaussian.

The Atomic numbers and Current cartesian coordinates sections of the file are read to generate the structure. All atoms are placed in a single residue named UNK, and the atoms are named by element and the number of atoms of that element encountered so far. Coordinates expressed in bohrs are converted to Å.

If there is a Mulliken Charges section,

See also: Add Charge

UCSF Computer Graphics Laboratory / January 2008