66.2.3 Analysis of databases

cd Molpro
bin/molpro --database analyse \
 database/sets/examples/reactions/reactions.xml
will analyse the database, and report the energy change for each described reaction. If two or more databases are given as arguments, the analysis will be done on each, and also on the difference between the first database and the second and any subsequent, including a statistical summary. For the example given above, one might say
cd Molpro/reactions.d
../bin/molpro --database analyse original .
analyse has a number of options that are described by running
molpro --database analyse --help



molpro@molpro.net 2018-09-25