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[ÇóÖú] Qchem RAS-SF¼ÆËã½á¹û·ÖÎö

Qchem manualÖÐExample 6.51  Input for a RAS-2SF-CI calculation of three states of the DDMX tetraradical using RASCI1.
The active space (RAS2) contains 4 electrons in the 4 singly occupied orbitals in the ROHF quintet reference. Natural orbital occupancies are requested.
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RAS-CI total energy for state   1:   -306.076611603537
  Excitation energy (eV) =    0.0000
  Multiplicity: Triplet
  Dipole Moment:  0.0000 X   0.0000 Y   0.2009 Z
  Amplitudes :

| HOLE  | ALPHA | BETA  | PART  |    AMPLITUDE
--------------------------------------------------
|         | 1100  | 1010  |       |     0.60793
|         | 1010  | 1100  |       |    -0.60793
|  22   | 1011  | 1100  |       |    -0.12834
|  22   | 1100  | 1011  |       |     0.12834
|  24   | 1011  | 1100  |       |     0.24785
|  24   | 1100  | 1011  |       |    -0.24785
|  23   | 1110  | 1010  |       |    -0.10217
|  23   | 1010  | 1110  |       |     0.10217
|  24   | 1101  | 1010  |       |    -0.10413
|  24   | 1010  | 1101  |       |     0.10413
|  24   | 1110  | 1001  |       |     0.10941
|  24   | 1001  | 1110  |       |    -0.10941
--------------------------------------------------
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|         | 1100  | 1010  |       |     0.60793
|         | 1010  | 1100  |       |    -0.60793
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