Section LT

Information about the Linear Transit calculation

nr of points

The total number of LT points to be computed.

current point

Index of point that is currently computed

Energies

Energy values in the LT points

Dipole

Dipole moments in the LT points

Parameters

LT parameters, initial and final values (along the path, the values are obtained by even-spaced linear interpolation)

atmcrd

ZMAT if a Z-matrix structure (connection matrix) is available. CART otherwise. Used for printing

geocrd

Type of coordinates to optimize and scan along the path (CART or ZMAT)

xyz

Cartesian coordinates in the LT points (3,natoms,nlt)

zmatrix

Internal coordinates in the LT points

AtomCharge Mulliken

Mulliken atomic charges in the LT points

FragmentCharge Hirshfeld

Hirshfeld fragment charges in the LT points

AtomCharge_initial Voronoi

Voronoi atomic charges corresponding to the sum-of-fragment densities in the LT points

AtomCharge_SCF Voronoi

Voronoi atomic charges corresponding to the SCF densities in the LT points