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6.18 Default procedures

For convenience of use, MOLPRO provides a number of default procedures for standard applications. Each procedure performs a full calculation and prints a summary of the computed energies at the end of the output. It is possible to call several procedures one after the other in the same job.

The procedures are provided in the file molproi.rc, which is automatically included at the beginning of each input when the unix molpro command is used. Inclusion of the procedures can be avoided using the molpro -f option. The user can also define his own procedures in his molproi.rc file. For details, see section 4.8.



Subsections

P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002