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In the calculation of the molecule of H2O, a researcher used the basis set 6-311+G(d,p).(i) Using this system as example, explain why split-valence basis sets are required forthe description of molecules. Explain how many basis functions are used for each atom in this calculation.

In the calculation of the molecule of H2O, a researcher used the basis set 6-311+G(d,p).(i) Using this system as example, explain why split-valence basis sets are required forthe description of molecules. Explain how many basis functions are used for each atom in this calculation.

C++ for Engineers and Scientists
C++ for Engineers and Scientists
4th Edition
ISBN:9781133187844
Author:Bronson, Gary J.
Publisher:Bronson, Gary J.
Chapter14: Numerical Methods
Section14.3: Refinements To The Bisection Method
Problem 4E
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In the calculation of the molecule of H2O, a researcher used the basis set 6-311+G(d,p).
(i) Using this system as example, explain why split-valence basis sets are required for
the description of molecules.

Explain how many basis functions are used for each atom in this calculation.

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