Podcast
Questions and Answers
What is the primary purpose of the counterpoise correction in molecular calculations?
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?
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?
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?
What is the purpose of including the basis set of the 'other' monomer in the calculation of the monomer energy?
What type of molecular systems are most affected by the basis set superposition error?
What type of molecular systems are most affected by the basis set superposition error?
What is the Hartree Fock method also known as?
What is the Hartree Fock method also known as?
What is the LCAO approximation an example of in the Hartree Fock method?
What is the LCAO approximation an example of in the Hartree Fock method?
What is the purpose of the counterpoise approach (CP) in calculating the basis set superposition error (BSSE)?
What is the purpose of the counterpoise approach (CP) in calculating the basis set superposition error (BSSE)?
What is the result of the overlap of basis functions when the atoms of interacting molecules approach one another?
What is the result of the overlap of basis functions when the atoms of interacting molecules approach one another?
What is the effect of basis set superposition error (BSSE) on the calculation of interaction energies?
What is the effect of basis set superposition error (BSSE) on the calculation of interaction energies?
