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: for all integrals where 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. [56]. Read one more line containing maximum angular quantum number for the multipole integrals  used for the reaction field.