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9.7 Procedures

You could simplify this job by defining a procedure SAVE_E as follows:

Input: h2o_proce.com

Output: h2o_proce.out

The job produces the same table as before. If you put the procedure SAVE_E in a file molproi.rc or $HOME/.molproirc, it would be automatically included in all your jobs (./molproi.rc is searched first; if this file does not exist, molpro looks for $HOME/.molproirc. If this also does not exist, molpro uses the default file in the system directory).



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molpro@molpro.net
Oct 10, 2007