Note
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CISDT¶
Restricts the active space to single-electron, double-electron, and triple-electron excitations for configuration interaction calculations (i.e. Configuration Interaction Singles, Doubles, and Triples).
excitation type |
# of configs |
|---|---|
none (RHF ground state) |
\(1\) |
1 \(\alpha\) electron |
\(m n\) |
1 \(\beta\) electron |
\(m n\) |
1 \(\alpha\) electron & 1 \(\beta\) electron |
\(m^2 n^2\) |
2 \(\alpha\) electrons |
\(m (m-1) n (n-1)/4\) |
2 \(\beta\) electrons |
\(m (m-1) n (n-1)/4\) |
1 \(\alpha\) electron & 2 \(\beta\) electrons |
\(m^2 (m-1) n^2 (n-1)/4\) |
2 \(\alpha\) electrons & 1 \(\beta\) electron |
\(m^2 (m-1) n^2 (n-1)/4\) |
3 \(\alpha\) electrons |
\(m(m-1)(m-2)n(n-1)(n-2)/36\) |
3 \(\beta\) electrons |
\(m(m-1)(m-2)n(n-1)(n-2)/36\) |