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7.1 Multireference configuration interaction (MRCI)

MRCI calculations are invoked using the

mrci

directive. By default, the same occupied and closed-shell spaces as in the preceding MCSCF (CASSCF) calculation are used, and the inner-shell core orbitals are not correlated (i.e., the $1s$ orbitals of carbon or oxygen, or the $1s$, $2s$, and $2p$ orbitals in chlorine). The number of uncorrelated core orbitals can be modified using the core directive (see section 5.1). It is not necessary that the reference wavefunction is exactly the same as in the MCSCF, and the occ, closed, restrict, and select directives can be used exactly in the same way as explained for MCSCF and CASSCF.

By default, the orbitals are taken from the most recent orbital optimization calculation (HF or MCSCF/CASSCF). Other orbitals can be specified using the orbital directive. Please refer to the reference manual for further details.

The following is an example of a CASSCF/MRCI calculations for $\rm O_2$.

***,O2 print,orbitals,civector !print orbitals and ci-coefficients geometry= !geometry specification, using z-matrix o1 o2,o1,r

r=2.2 bohr !bond distance

basis=vtz !triple-zeta basis set

hf !invoke RHF program wf,16,4,2 !define wavefunction: 16 electrons, symmetry 4, !triplet occ,3,1,1,,2,1,1 !number of occupied orbitals in each symmetry open,1.6,1.7 !define open shell orbitals

casscf !casscf using full valence active space mrci !mrci using full valence casscf reference function mrci !mrci with only 2p orbitals active, 2s closed !in reference closed,2,,,,2 !inactive orbitals in the reference function.

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