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21.5 Integral direct calculations

RS2, RS2C, and RS3 calculations with very large basis sets can be performed in integral-direct mode (this requires the optional DIRECT module). 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:

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



P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000