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Chapter 9: Other Jaguar Files
Jaguar User’s Guide
CALCULATION TYPE 01
(with any comment allowed after this string), indicating that the information following that line is for HF, DFT, or GVB wavefunctions.
After all the information in the file for these calculations, the file
should contain this line:
CALCULATION TYPE 02
followed by information for LMP2 wavefunctions.
Describing Bonding Types in the Lewis File
The bonding type information for HF, DFT, or GVB wavefunctions
should follow the first line describing the calculation type. The first
line of this information should begin
BONDING TYPE 01
and the rest of the bonding type information should not contain any
blank lines except the last line, which signals the end of bonding type
information.
Bonding type information should be listed for each relevant element
in turn. The information for the first atom should follow immediately
after the “BONDING TYPE 01” label. The first character of the
information for that atom should begin with the atom’s atomic
number. The following lines should describe up to five “groups” of
bonds for that atom. Each group must begin with the word
Group
(with no preceding spaces) and must contain information for bonds of
bond orders 1, 2, and 3, with a comment line identifying each bond
order. The group is simply a list of bonded atoms and bond orders for
the element being described—for instance, Group 2 for carbon could
describe C=C and C=O bonds by specifying that for bond order 2,
Group 2 contains two elements with atom numbers 6 and 8. The first
line under each bond order label must list the number of elements for
that bond order and that group (2 for the C=C and C=O example); if
this number is 0, the next line must list the atomic numbers for those
elements (6 and 8 in the example).
Here is the beginning of a sample .lewis file illustrating a list of
bonding type information for carbon, including some comments to
further explain the file format:
Section 9.6: The Lewis File
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