Manual:GOSCIP:Sample inputs

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Calculate the spin-orbit components of the 2P ground state of the fluorine atom using a COSCI wavefunction. This will represent the "uncorrelated" result since the CI will merely give the energies of the individual determinants in this simple case. The same calculation can also be done automatically by specifying .RESOLVE in the WAVE FUNCTION section of the input.

The full calculation is given as input example 6.cosci.energy in the test directory:

 &GOSCIP NELEC=5, IPRNT=1 &END
 &POPANA THRESH=1.0D-4, DEGEN=1.0D-12, SELPOP=50.0 &END

NOTE: In the developer's version the first line reads as

 &GOSCIP NELACT=5, IPRNT=1 &END
 &POPANA THRESH=1.0D-4, DEGEN=1.0D-12, SELPOP=50.0 &END