Quantum Mechanics: Hartree Fock Method and Basis Sets
10 Questions
0 Views

Choose a study mode

Play Quiz
Study Flashcards
Spaced Repetition
Chat to lesson

Podcast

Play an AI-generated podcast conversation about this lesson

Questions and Answers

What is the primary purpose of the counterpoise correction in molecular calculations?

  • To account for the effect of the basis set on the total energy of the dimer
  • To accurately calculate the total energy of the monomers
  • To improve the convergence of the self-consistent field calculations
  • To remove the basis set superposition error from the interaction energy (correct)
  • What is the typical magnitude of the basis set superposition error (BSSE) in molecular calculations?

  • A few tens of kJ/mol
  • Several thousand kJ/mol
  • A few kJ/mol (correct)
  • Several hundred kJ/mol
  • In the counterpoise corrected interaction energy, what is the role of the nuclei of the 'other' monomer?

  • They are present at the same location as in the dimer
  • They are replaced by ghost atoms
  • They are absent in the calculation of the monomer energy (correct)
  • They are treated as point charges
  • What is the purpose of including the basis set of the 'other' monomer in the calculation of the monomer energy?

    <p>To extend the basis set of each monomer</p> Signup and view all the answers

    What type of molecular systems are most affected by the basis set superposition error?

    <p>Weakly bound complexes</p> Signup and view all the answers

    What is the Hartree Fock method also known as?

    <p>Ab-initio quantum chemical method</p> Signup and view all the answers

    What is the LCAO approximation an example of in the Hartree Fock method?

    <p>A linear combination of atomic orbitals</p> Signup and view all the answers

    What is the purpose of the counterpoise approach (CP) in calculating the basis set superposition error (BSSE)?

    <p>To calculate the BSSE employing 'ghost orbitals'</p> Signup and view all the answers

    What is the result of the overlap of basis functions when the atoms of interacting molecules approach one another?

    <p>Each monomer 'borrows' functions from other nearby components</p> Signup and view all the answers

    What is the effect of basis set superposition error (BSSE) on the calculation of interaction energies?

    <p>It increases the calculation of interaction energies</p> Signup and view all the answers

    More Like This

    Quantum Chemistry: Hartree-Fock Method
    26 questions
    Use Quizgecko on...
    Browser
    Browser