66.2 Databases

A facility is provided to store and interrogate sets of molecules, together with information about how they are to be combined in balanced chemical equations. This collection of information is referred to as a database, and can be generated completely manually, or partially by running appropriate MOLPRO calculations. Analysis of the database can give a summary of the energy changes associated with each described reaction, and two or more similar databases can be compared reaction by reaction, to give a statistical analysis of the differences between them.

All of the files associated with the database facility can be found in the directory database in the main MOLPRO source or installation tree.



Subsections

molpro@molpro.net 2018-09-21