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. 2017 Jan 19;8(4):2741–2750. doi: 10.1039/c6sc05036k

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
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