TransitionField

Part of the bonding energy is computed and analyzed by the so-called Transition State procedure [3, 110]. This has nothing to do with physical transition states, but is related to the Fock operator defined by an average charge density, where the average is taken of the initial (sum-of-orthogonalized-fragments) and the final (SCF) charge density. There is also an analogous term where the average is taken of the sum-of-fragments and the sum-of-orthogonalized-fragments. Various terms, Fock operators and Density Matrices used in this approach may be printed. To avoid confusion with real Transition States (saddle points in the molecular Energy surface) the phrase TransitionField is used here.

TF list

List

A list of items, separated by blanks or commas. The following items are recognized: Energy, Fmat, DiagFmat, FragPmat, DiagFragPmat, F*dPmat, DiagF*dPmat, OrbE.

Energy

Energy terms computed from the TransitionField.

Fmat

TransitionField Fock matrices.

DiagFmat

Idem, but only the diagonal elements.

FragPmat

The molecular P-matrix constructed from the sum-of-fragments.

DiagFragPmat

idem, but only the diagonal elements.

F*dPmat

The TransitionField energy term can be expressed as a Fock operator times the difference between two P-matrices (initial and final density).

DiagF*dPmat

only diagonal elements

OrbE

Orbital energies in the TransitionField.

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