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  • CASSCF Calculation

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    Dr Enakshi Guru
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    A CASSCF calculation was performed on phenol and 3-fluorophenol to determine various energy levels. For phenol using a CAS(4,6) active space, the S0 optimised energy was -305.6356 hartree, S1 optimised energy was -305.4314 hartree, S1-S2 CI point was -305.4302 hartree, S0-S1 energy spacing was 5.5565 eV, and S1-CI point spacing was 0.0326 eV. For 3-fluorophenol using a CAS(4,7) active space, the calculated energies and spacings were also provided.

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    A CASSCF calculation was performed on phenol and 3-fluorophenol to determine various energy levels. For phenol using a CAS(4,6) active space, the S0 optimised energy was -305.6356 hartree, S1 optimised energy was -305.4314 hartree, S1-S2 CI point was -305.4302 hartree, S0-S1 energy spacing was 5.5565 eV, and S1-CI point spacing was 0.0326 eV. For 3-fluorophenol using a CAS(4,7) active space, the calculated energies and spacings were also provided.

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    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
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    30 views1 page

    CASSCF Calculation

    Uploaded by

    Dr Enakshi Guru
    A CASSCF calculation was performed on phenol and 3-fluorophenol to determine various energy levels. For phenol using a CAS(4,6) active space, the S0 optimised energy was -305.6356 hartree, S1 optimised energy was -305.4314 hartree, S1-S2 CI point was -305.4302 hartree, S0-S1 energy spacing was 5.5565 eV, and S1-CI point spacing was 0.0326 eV. For 3-fluorophenol using a CAS(4,7) active space, the calculated energies and spacings were also provided.

    Copyright:

    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
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    CASSCF calculation result:

    Molecule S0 optimised energy S1 optimised energy S1-S2 CI point S0-S1 S1-CI point
    energy energy spacing
    spacing
    Phenol -305.6356 hartree -305.4314 -305.4302 5.5565 0.0326
    CAS(4,6) hartree hartree eV eV
    3FPhenol -404.4934 hartree -404.2838 -404.3016 5.7035 0.4844
    CAS(4,7) hartree hartree eV eV

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