DIRRCI:Sample inputsΒΆ
Calculate the spin-orbit components of the 2P ground state of the fluorine atom using a CISD wavefunction.
The full calculation is given as input example 5.cisd.energy REF? in the test directory:
&RASORB NELEC=7, NRAS1=1,1, NRAS2=2*0,3,3, MAXH1=2, MAXE3=2 &END
&CIROOT IREPNA=' 1Eu', NROOTS=3 &END
&DIRECT MAXITER=15 &END
