Table 2. Benchmark of the Numerical Accuracy of the New Wavefunction Overlap Code against the Implementation in Molcas 8.0 and a Simple Scalar Product of CI Vectorsa.
| implem. | ⟨nav| | |nav′⟩ | ⟨11A|11A′⟩ | ⟨11A|21A′⟩ |
|---|---|---|---|---|
| current | 1 | 4 | –0.89215658 | 0.04432758 |
| ref (13) | 1 | 4 | –0.89215658 | 0.04432758 |
| CI vec. | 1 | 4 | –0.91830990 | –0.01986185 |
| current | 1 | 10 | 0.88965905 | –0.04019029 |
| ref (13) | 1 | 10 | 0.88965905 | –0.04019029 |
| CI vec. | 1 | 10 | 0.93209422 | 0.01055738 |
| current | 4 | 10 | –0.99748992 | 0.00185985 |
| ref (13) | 4 | 10 | –0.99748993 | 0.00185985 |
| CI vec. | 4 | 10 | –0.95355419 | –0.00559357 |
a
Overlap terms of the 11A and 21A states of Ir(C3H4N)3 between CASSCF(12,9) wavefunctions considering different numbers of singlet states nav, nav′ in the state-averaging procedure.