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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 Yesterday 21:49:29
- Lukhmanul Hakeem k
- Member
- Registered: 2024-02-05
- Posts: 25
Clarification on CASSCF Single-Point Energy Calculation for A″ State
Dear Molcas developers,
I have a question regarding a CASSCF single-point energy calculation. I am interested in computing the S₃ excited state, which corresponds to a πσ* state of A″ symmetry. Since the molecule has Cs symmetry, I set Symmetry = 2 in my input.
Could you please confirm whether the following input is appropriate for correctly describing this state?
&RASSCF
Title
Benzenemolecule.
Spin
1
Symmetry
2
Nactel
10 0 0
Inactive
47 5
Ras2
2 8
CiRoot
1 4; 4
LumOrb
ALTEr = 3; 1 48 52; 1 49 53; 2 5 6
&GRID_IT
All
I would appreciate it if you could let me know whether this setup will correctly target the S₃ state of A″ symmetry.
Best regards,
Lukhmanul
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