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 MIME types.
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:

chemical/x-mopac-out;   moo
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 test page.

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:

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.
Gamess output files are named .gml (gamess log file), and the experimental MIME type chemical/x-gamess-log.
Back to paragraph 1C.
Back to Chapter 5.