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- >> export MOLCAS_MOLDEN=ON
- &Gateway
- coord = 11t-methyl-s0096_MCPDFT.xyz
- Group = NoSym
- Basis = TZVP
- RICD
- &Seward
- Title = IsoRh optimization
- DOANA
- &scf
- charge=+1
- &rasscf
- nactel = 10 0 0
- inactive = 77
- ras2 = 10
- ciroot = 3 3 1
- > COPY $Project.JobIph $HomeDir/$Project.JobIph
- &RASSI
- nrof jobiphs
- 1 3
- 1 2 3
- &MCPDFT
- KSDFT=TPBE
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