Table 3. Number of CSFs for valence-π CASSCF and GASSCF calculations.
Acene | CASSCF |
FP-1 |
DFP-1 |
WFP-1 |
WFP-3 |
|||||
Singlet | Triplet | Singlet | Triplet | Singlet | Triplet | Singlet | Triplet | Singlet | Triplet | |
Naphthalene | 4956 | 7440 | 182 | 235 | 256 | 369 | 500 | 735 | 866 | 1247 |
Anthracene | 6.9 × 105 | 1.3 × 106 | 778 | 1134 | 1692 | 2745 | 3424 | 5555 | 4944 | 7843 |
Tetracene | ∼108 | 2382 | 3615 | 6296 | 1.1 × 104 | 1.3 × 104 | 2.2 × 104 | 1.7 × 104 | 2.8 × 104 | |
Pentacene | ∼1010 | 5706 | 8898 | 1.7 × 104 | 2.9 × 104 | 3.5 × 104 | 6.0 × 104 | 4.3 × 104 | 7.3 × 104 | |
Hexacene | ∼1013 | 1.2 × 104 | 1.9 × 104 | 3.8 × 104 | 6.6 × 104 | 7.8 × 104 | 1.3 × 105 | 9.3 × 104 | 1.6 × 105 | |
Heptacene | ∼1015 | 2.2 × 104 | 3.5 × 104 | 7.4 × 104 | 1.3 × 105 | 1.5 × 105 | 2.6 × 105 | 1.8 × 105 | 3.0 × 105 | |
Octacene | ∼1017 | 3.7 × 104 | 5.9 × 104 | 1.3 × 105 | 2.3 × 105 | 2.7 × 105 | 4.7 × 105 | 3.1 × 105 | 5.3 × 105 | |
Nonacene | ∼1020 | 5.9 × 104 | 9.5 × 104 | 2.2 × 105 | 3.8 × 105 | 4.4 × 105 | 7.8 × 105 | 5.0 × 105 | 8.6 × 105 | |
Decacene | ∼1022 | 9.0 × 104 | 1.5 × 105 | 3.4 × 105 | 6.0 × 105 | 6.9 × 105 | 1.2 × 106 | 7.7 × 105 | 1.3 × 106 | |
Undecacene | ∼1024 | 1.3 × 105 | 2.1 × 105 | 5.0 × 105 | 9.0 × 105 | 1.0 × 106 | 1.8 × 106 | 1.1 × 106 | 2.0 × 106 | |
Dodecacene | ∼1027 | 1.9 × 105 | 3.0 × 105 | 7.3 × 105 | 1.3 × 106 | 1.5 × 106 | 2.6 × 106 | 1.6 × 106 | 2.8 × 106 |