Keyword category:

Transition State Location

Description

The weights for a PATH calculation will be given in the data file. Weight data should be entered in an extra input data section in the same order as the optimized coordinates, in free format (data separated by a space, a comma or a semicolon, up to 80 characters per line). This data section is located after the geometry section and is initiated by the string

$$ weight - transition vector weights

which can be abbreviated as

$$ weight

as follows:

$$ weight
 1.0000  1.0000  3.0000  1.0000  3.0000  1.0000  1.0000  1.0000  1.0000
 1.0000  1.0000  1.0000  1.0000  1.0000  1.0000  1.0000  1.0000  1.0000
 1.0000  1.0000  3.0000  1.0000  1.0000  3.0000
$$ end of extra data

If WEIGHT is not used, then all the weighting factors are set to 1. This is analogous to following the path of steepest descent in the coordinate system used. The keyword T.V. (but not T.V.=n) must also be used to activate WEIGHT.

Examples: