T.V.

The oriented transition vector at the starting point of a PATH (internal coordinates) or IRC (Cartesian coordinates) calculation will be specified in the data file. T.V. 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

$$ t.v. - transition vector coordinates

which can be abbreviated as

$$ t.v.

as in the following example:

$$ t.v.
-0.1790  0.2050 -0.4960  0.2050 -0.4960 -0.1740 -0.0165  0.1160  0.1010
-0.0166  0.1160  0.1000 -0.0083 -0.0021 -0.1230 -0.0084  0.0021 -0.1230
 0.0020 -0.0567 -0.3710  0.0200 -0.0567 -0.3710
$$ end of extra data

T.V.=n

This option causes a transition vector to be automatically calculated at the starting point of a PATH or IRC calculation. Unlike T.V., T.V.=n acts as a multi-step job:

A negative value of n will produce the same IRC/PATH except that the path is traced in the opposite order (i.e. it is reversed). T.V.=0 is not allowed.

Abbreviation:

none

Requires:

PATH or IRC

Required by:

none

Default value:

none