(a) Instead of (15.23), the following equation has been proposed for extrapolation from SCF aug-cc-pVQZ and aug-cc-pV5Z...

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(a) Instead of (15.23), the following equation has been proposed for extrapolation from SCF aug-cc-pVQZ and aug-cc-pV5Z energies to the CBS limit [A. Karton and J. M. L. Martin, Theor. Chem. Acc., 115, 330 (2006)]:
(a) Instead of (15.23), the following equation has been proposed

Where L is the largest orbital-angular momentum l value that appears in the basis set, For H2O, aug-cc-pVQZ and aug-cc-p5Z SCF energies at optimized geometries are - 6.066676 and -76.068009 hartrees. Find the CBS limit predicted by this extrapolation formula.
(b) Equation (15.88) can also be used with the aug-cc-pV5Z and aug-cc-pV6Z Hartree- Fock energies. The HF/aug-cc-pV6Z geometry-optimized energy for H2O is -76.068153 hartrees. Find the HF/CBS limit predicted by (15.88) and the aug-cc-pV5Z and aug-cc- pV6Z SCF energies. Compare the CBS values found in this problem to the estimate in Table 15.2.
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(a) Instead of (15.23), the following equation has been proposed
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Quantum Chemistry

ISBN: 978-0321803450

7th edition

Authors: Ira N. Levine

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