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 .PRESORTED   has to used in the *TRANSFORMATION   input module of the **WAVE FUNCTION   input section. For standard calculation you will in general not need to change any of the deafult settings.

.INTSYM  

READ (LUCMD, *) ISNTSYM

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

.IO PRI  

READ (LUCMD, *) ISPRFIO

Set the print level in the fast-I/O routines.

.PRINT  

READ (LUCMD, *) ISPRINT

Print level in the integral sorting routines.

.THRQ  

]
READ (LUCMD, *) THRQ

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