Use of MIME types in this course
Most of the structure files in this course are MOPAC .arc files.
They contain a header with the relevant information (Heat of Formation,
reaction coordinate) followed by the structure in the form of a
z-matrix or as cartesian coordinates.
These files are renamed to .moo files, as this seems to be the accepted
extension for MOpac Output files (chemical/x-mopac-out) when used as
At your site this type and the extension should be connected again; e.g.
using the Netscape/Unix combination my .mime.types file contains the line:
and my .mailcap file the line:
chemical/x-mopac-out; Molden %s
Molden being the visualization program I use.
See for information on definitions on other platforms this
Unfortunately, not every calculation in Mopac gives the same .arc file.
After performing an IRC calculation, we use a small conversion routine
to create a readable (by Molden) .arc file from the IRC output.
Also, when doing a line search, there are two options:
Gamess output files are named .gml (gamess log file), and the experimental
MIME type chemical/x-gamess-log.
- A: Path data are supplied on the last line
- This results in a proper .arc file, from which Molden reads the coordinates
and the corresponding energies.
- B: Path defined with keywords STEP=n.n POINTS=nn
- In that case the .arc contains only a brief summary (coordinate value and
energy), no coordinates, while the .out file contains everything, but in a
format different from the .arc file under A.
We will solve this by either another conversion, or an adaptation of Molden.
Back to paragraph 1C.
Back to Chapter 5.