Section IRC_Forward

Information about the 'forward' IRC path. The choice, which direction down from the Transition State is forward or backward is arbitrary. By definition, in ADF the forward direction is in the positive direction along the first Hessian eigenvector, for which the sign convention is that the largest coefficient is positive.

PathStatus

Status (string) variable for the 'forward' half of the IRC path. May be 'EXEC', or 'DONE', 'UNKNOWN', 'WAIT', 'OFF'

PointStatus

Status variable for the current point at the 'forward' path. May be 'DONE', 'EXEC'

nset

Size of arrays to store data in the IRC points along the path. Will be increased when too small

pivot

Coordinates of the current pivot point

xyz

Cartesian coordinates of the IRC points (3,natoms,nset)

zmatrix

Internal coordinates of the IRC points (3,natoms,nset)

Path

Lengths measures in mass-weighted metric along the path to the IRC points

Curvature

Local curvature values of the path at the IRC points

Energies

Energy values at the IRC points

Gradients

Energy gradients at the IRC points (one value: the gradient along the path. The orthogonal components are presumably zero)

Dipole

Dipole moments at the IRC points

AtomCharge Mulliken

Mulliken atom charges at the IRC points

FragmentCharge Hishfeld

Hirshfeld fragment charges at the IRC points

AtomCharge_initial Voronoi

Voronoi atomic charges at the IRC points, corresponding to sum-of-fragments densities

AtomCharge_SCF Voronoi

Voronoi atomic charges at the IRC points, corresponding to the SCF densities

CurrentPoint

Integer index of the current IRC point (in the set of nset points)

step

Current step length