Next: 0.0.1 New density-fitting DFT-SAPT
Up: New features of MOLPRO2015.1
Previous: Raman scattering activities
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 database can be generated manually,
or partially by running appropriate MOLPROcalculations. 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.
Several common databases are included.