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23.2 Expectation values for MP3

EXPEC[,opname] Fully relaxed one-electron properties are available for MP3 (see section 25.6, Paper 2). Currently, this is only working without frozen core orbitals, i.e. CORE,0 must be specified. MP2 properties are also computed and printed.



molpro@molpro.net 2018-07-21