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#1 2023-02-14 13:53:47

zz
Member
Registered: 2022-10-17
Posts: 13

Restricted excitation calculation

I wanted to perform a restricted excitation calculation, specifically the excitation of electrons on bonding orbitals (Irreducible representation as 1) to empty orbitals Irreducible representation as 1 with Ci point group, so I made the following settings

&RASSCF &END
NACTEL
12 0 0
Inactive
70 63
RAS2
6 8
CIROOT
2 2
1 2
1 0
SPIN
3

But the calculation shows that the electrons on the bonding orbitals (irreducible representation as 2) are excited to the empty orbital irreducible representation as 2. I am sure the excited state I want is present, how do I set the keyword to specify the excitation?

GridName=  2   70      0.0000 (0.01) 2
GridName=  1   73      0.0000 (0.02) 2
GridName=  2   71      0.0000 (0.04) 2
GridName=  2   69      0.0000 (0.04) 2
GridName=  1   74      0.0000 (0.05) 2
GridName=  2   68      0.0000 (1.00) 2
GridName=  2   67      0.0000 (1.00) 2
GridName=  2   64      0.0000 (1.95) 2
GridName=  1   72      0.0000 (1.95) 2
GridName=  2   65      0.0000 (1.96) 2
GridName=  1   71      0.0000 (1.97) 2

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#2 2023-02-14 14:05:41

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,003

Re: Restricted excitation calculation

With plain CASSCF you cannot restrict excitations, all you can do is restrict the total symmetry, and both 1->1 and 2->2 excitations belong to the same irrep. With other models like RASSCF or GASSCF you may introduce restrictions, but those apply to ground state and excited state wave functions. So, if that's actually what you want, it would be the same as simply having no active irrep 2 orbitals.

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