Erratum: Term rules for simple metal clusters.

نویسندگان

  • Daisuke Yoshida
  • Hannes Raebiger
چکیده

 O S S 2 1 2 1 for each operator  O, henceforth denotes as O(2S+1Ξ ), are calculated using the GAMESS package.40 We use both Hartree-Fock (HF) method and complete active space self-consistent field (CAS-SCF) method. Our CAC-SCF many-evectron wavefunctions contain configuration interactions among the 3s and 3p valence shell and empty 3d-derived orbitals: CAS(6,26) and CAS(9,18) for Al2 and Al3, respectively. CAS(n,m) stands for a CAS-SCF calculation with n active spaces and m active electrons. Atomic orbitals are expanded within the aur-cc-pVTZ basis set, and all nuclear positions are relaxed. This gives a virial ratio of –V/T = 2.00000 ± 0.00003 for each molecular term 2S+1Ξ .

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عنوان ژورنال:
  • Scientific reports

دوره 6  شماره 

صفحات  -

تاریخ انتشار 2016