Abstract
The multireference Moeller-Plesset (MRMP) method is a feasible and
accurate way to take into account the electronic correlation. The
static electronic correlation is involved in reference complete active
space self-consistent field wavefunctions, while the dynamic
correlation is treated in the second order perturbation method. So
far various applications have been made for excitation spectra and
MRMP has proved to be a powerful tool for excited states as well as
for the ground state of molecules. In this review, some applications
to the excitation spectra of alternant hydrocarbons and some other
organic molecules and to an accurate estimation of the ground state
potential surface are presented: polyacene(benzene, naphthalene),
linear polyenes, five-membered ring compounds (cyclopentadiene,
pyrrole, and furan), and unimolecular decomposition of formaldehyde.
Furthermore, two topics are also discussed as to the interpretation of
the electronic structures: pairing properties of alternant hydocarbon
and a complete active space valence bond (CASVB) description of the
electronic states.