One-electron integrals: *ONEINT

Directives affecting the one-electron undifferentiated Hamiltonian integral calculation appear in the *ONEINT section.

.CAVORG

READ (LUCMD,*) (CAVORG(I), I = 1, 3

Read one more line containing the origin to be used for the origin of the cavity in self-consistent reaction field calculations. The default is that this origin is chosen to be the center of mass of the molecule.

.NOT ALLRLM

Save only the totally symmetric multipole integrals calculated in the solvent run on disc. Default is that multipole integrals of all symmetries are written disc. May be used in calculations of the energy alone in order to save disc space.

.PRINT

READ (LUCMD,*) IPRONE

Set print level during the calculation of one-electron Hamiltonian integrals. Read one more line containing print level. Default is the value of IPRDEF from the **INTEGRALS input module.

.SKIP

Skip the the calculation of one-electron Hamiltonian integrals. Mainly for debugging purposes.

.SOLVEN

READ (LUCMD,*) LMAX

• Integral: $\left<\chi_{\mu}\left\vert x^iy^jz^k\right\vert\chi_{\nu}\right>$ for all integrals where $i+j+k\leq$LMAX.
• Property label: Not extractable. Integrals written to file AOSOLINT

Calculate the necessary integrals needed to model the effects of a dielectric medium by a reaction-field method as described in Ref. [94]. Read one more line containing maximum angular quantum number for the multipole integrals used for the reaction field.