21.6 Integral direct calculations

RS2, RS2C, and RS3 calculations with very large basis sets can be performed in integral-direct mode. The calculation will be direct if a global DIRECT or GDIRECT card appears earlier in the input. Alternatively, (mainly for testing) DIRECT can be specified as an option on the RS$n$[C] card:

RS2 [,G$n$] [,SHIFT=shift] [,DIRECT]
RS2C [,G$n$] [,SHIFT=shift] [,DIRECT]

Density fitting is also available, and as usual invoked by the prefix DF-, i.e. DF-RS2, DF-RS2C.



molpro@molpro.net 2019-09-18