Computational scheme employed in
multiconfigurational SCF theory especially suitable for studies of reactivity of
excited states. The wavefunction is defined by selecting the set of active orbitals involved in
the excitation or chemical reaction under investigation and is constructed as a linear
expansion in the set of configuration functions that can be generated by occupying
the active orbitals in all ways consistent with an overall spin and space symmetry
(full
configuration interaction, CI).
Source:
PAC, 2007, 79, 293
(Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006))
on page 315
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
https://doi.org/10.1351/goldbook.
