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CPMD Output<br />
• Atoms: coordinates in a.u. (1bohr = 0.529 Å) <br />
– acetone: C 3 H 6 O => 24 (valence) electrons <br />
(8 core electrons omibed) <br />
=> 12 doubly occupied orbitals <br />
(number of states) <br />
(closed shell)