Integral sorting: *SORINT

Affects the sorting of the two-electron integrals. Note that in order for SIRIUS to use the sorted integrals generated with the keyword .SORT I, the keyword .PRESORT has to used in the *TRANSFORMATION input module of the **WAVE FUNCTIONS input section. For standard calculation you will in general not need to change any of the default settings.

.DELAO

Delete AOTWOINT file from Hermit after the integrals have been sorted.

.INTSYM

READ (LUCMD, *) ISNTSYM

Symmetry of the two-electron integrals that are to be sorted. Default is totally-symmetric two-electron integrals (ISNTSYM = 1).

.IO PRI

READ (LUCMD, *) ISPRFIO

Set the print level in the fast-I/O routines. Default is a print level of 0.

.KEEP

READ (LUCMD, *) (ISKEEP(I),I=1,8)
Allowed values: 0 and 1. A value of "1" indicates that the basis functions of this symmetry will not be used and the integrals with these basis functions are omitted.

.PRINT

READ (LUCMD, *) ISPRINT

Print level in the integral sorting routines.

.THRQ

READ (LUCMD, *) THRQ2

Threshold for setting an integral to zero. By default this threshold is 1.0D-15.