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  • Example Basis Sets: O, Using A Basis Set of The Type 4-31G, Determine Justifying

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    Anonymous rn2qoBPjKy
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    The document discusses basis set calculations for various molecules. It provides the number of basis functions and Gaussian primitives expected for the molecules H2O, F2O, N2O, and CF3CH2F using different basis set types such as 4-31G, 6-31G*, 6-311+G(3df), and 6-311+G(3df,2p). The calculations justify the number of basis functions and primitives for each molecular system and basis set combination.

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    Example of pople basis sets

    Original Title

    ExamplesBasisFunctions (1)

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    The document discusses basis set calculations for various molecules. It provides the number of basis functions and Gaussian primitives expected for the molecules H2O, F2O, N2O, and CF3CH2F using different basis set types such as 4-31G, 6-31G*, 6-311+G(3df), and 6-311+G(3df,2p). The calculations justify the number of basis functions and primitives for each molecular system and basis set combination.

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    © All Rights Reserved
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    34 views2 pages

    Example Basis Sets: O, Using A Basis Set of The Type 4-31G, Determine Justifying

    Uploaded by

    Anonymous rn2qoBPjKy
    The document discusses basis set calculations for various molecules. It provides the number of basis functions and Gaussian primitives expected for the molecules H2O, F2O, N2O, and CF3CH2F using different basis set types such as 4-31G, 6-31G*, 6-311+G(3df), and 6-311+G(3df,2p). The calculations justify the number of basis functions and primitives for each molecular system and basis set combination.

    Copyright:

    © All Rights Reserved
    Download as PPT, PDF, TXT or read online from Scribd
    Flag for inappropriate content
    Download as ppt, pdf, or txt
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    Example Basis Sets

    1. For the molecule H2O, using a basis set of the type 4-31G, determine justifying:
     

    (i) how many basis functions we expect to have? (Answer: 13 basis functions)
    (ii) and how many Gaussian primitives? (Answer: 28 primitives)

    2. For the molecule F2O, using a basis set of the type 6-31G* [6-31G(d)],
    and considering 6D, determine justifying:

    (iii) how many basis functions we expect to have? (Answer: 45 basis functions)
    (iv) and how many Gaussian primitives? (Answer: 84 primitives)
    Example Basis Sets

    3. For the molecule N2O, using a basis set of the type 6-311+G(3df),
    and considering 5D and 7F, determine justifying:
     

    (v) how many basis functions we expect to have? (Answer: 117 basis functions)
    (vi) and how many Gaussian primitives? (Answer: 174 primitives)

    4. For the molecule CF3CH2F, using a basis set of the type 6-311+G(3df,2p),
    and considering 5D and 7F, determine justifying:

    (vii) how many basis functions we expect to have? (Answer: 252 basis functions)
    (viii) and how many Gaussian primitives? (Answer: 370 primitives)

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