Section Energy

XC energies

16 elements of an array enxc(2,2,4): exchange-correlation energies of various charge densities:
first index: 1=exchange term, 2=correlation term
second index: 1=lda tern, 2=gga term
third index: 1=energy of fragments (summed over fragments), 2=energy of sum-of-fragments density, 3=energy of orthogonalized fragments, 4=SCF.

Pauli TS Correction (LDA)

Correction to the 'Transition State' method to compute terms in the bonding energy, in this case the Pauli exchange energy term. The Pauli TS Correction is not separately printed in the standard output file, but included in the Pauli interaction term.

Pauli FitCorrection

The first-order correction to the Pauli exchange interaction term, for the error in the Coulomb energy due to the fit incompleteness. This correction term is not printed in the output file but included in the Pauli interaction term

Elstat Core terms

An obsolete variable, not used in the energy computation

Elstat Fitcorrection

The first-order correction to the electrostatic interaction term (putting the fragments together, without any relaxation of Pauli orthogonalization), for the error in the Coulomb energy due to the fit incompleteness

Orb.Int. FitCorrection

The first-order correction to the electrostatic interaction term in the SCF relaxation energy (Orbital Interactions), for the error in the Coulomb energy due to the fit incompleteness. This term is not printed (anymore) separately, but incorporated in the symmetry-specific interaction terms.

Orb.Int. TSCorrection (LDA)

The difference between the representation-specific orbital interaction terms added, and a straightforward computation of the SCF relaxation energy is the result of the neglect of higher order terms in the Taylor expansion that underlies the 'Transition State' method. This difference, therefore, corrects exactly this neglect. It is not printed separately anymore in the output, but incorporated in (distributed over) the representation-specific orbital interaction terms.

Ebond due to Efield

Bond energy term due to any homogeneous electric field

Corr. due to Orthogonalization

For analysis purposes, the concept of 'orthogonalized fragments' has been introduced and the bonding energy is split in a part that describes the difference between the sum-of-fragments situation and the orthogonalized-fragments density at the one hand, and the SCF relaxation (from the orthogonalized fragments density) at the other. Both terms contain a first order fit correction term. The result of adding the two parts is not identical to computing the total bonding energy directly and applying the first order correction to that approach. The difference is given by this term, which therefore corrects for the additional second order fit errors caused by using the orthogonalized fragments split-up

SumFragmentsSCF FitCorrection

The 'true' first order fit correction for the complete bonding energy, resulting from a direct calculation that takes the sum-of-fragments as starting point and the SCF as final situation, without the intermediate step of orthogonalized fragments.

Pauli Efield

The contribution to the Pauli interaction energy due to any electric field

Orb.Int. Efield

The contribution to the SCF relaxation energy (orbital interactions) due to any electric field

Electrostatic Interaction

The electrostatic (sum-of-fragments compared to isolated fragments at infinite distances) Coulomb interaction energy, without any fit correction (if applicable)

Pauli Total

The Pauli exchange (orbital orthogonalization) interaction energy

Steric Electrostatic

The electrostatic interaction energy including any first order fit correction (if computed from the fit density)

Steric Total

The total steric interaction energy, consisting of the electrostatic and the Pauli interactions

Orb.Int ?

? stands for one of the irreps of the point group symmetry. The value gives the orbital interaction (SCF relaxation) term for that symmetry representation

Orb.Int. Total

The total orbital interaction energy

SCF Bond Energy

Total bonding energy

elstat

Electrostatic interaction energy. Same as the 'Electrostatic Interaction' variable in this section

Bond Energy

Total bonding energy, same as the 'SCF Bond Energy' variable

Pauli Kinetic

Kinetic energy term in the Pauli exchange interaction energy

Pauli Coulomb

Coulomb energy term in the Pauli exchange interaction energy

Pauli Kinetic+Coulomb

Sum of the kinetic and Coulomb terms in the Pauli exchange interaction energy