Podcast
Questions and Answers
What is the purpose of the STO-3G basis set for hydrogen?
What is the purpose of the STO-3G basis set for hydrogen?
- To do a quick initial geometry optimization (correct)
- To describe the wavefunction accurately
- To approximate the atomic orbital
- To calculate the energy of the 2s state
How many basis functions are typically used to describe the wavefunction of the H atom in a minimal basis set?
How many basis functions are typically used to describe the wavefunction of the H atom in a minimal basis set?
- Four
- One (correct)
- Three
- Two
What is the purpose of contracted Gaussian orbitals?
What is the purpose of contracted Gaussian orbitals?
- To approximate the atomic orbital
- To add polarization functions
- To describe the effective core potential
- To combine primitive Gaussian functions into a single function (correct)
What is the notation Y1 = |2s> referring to?
What is the notation Y1 = |2s> referring to?
How many primitive gaussians are used to describe the STO-3G basis function for hydrogen?
How many primitive gaussians are used to describe the STO-3G basis function for hydrogen?
What is the degree of contraction in the STO-3G basis set?
What is the degree of contraction in the STO-3G basis set?
What is the energy of the H atom with a STO-3G basis set?
What is the energy of the H atom with a STO-3G basis set?
What is the purpose of introducing 'molecular' orbitals in quantum chemical calculations?
What is the purpose of introducing 'molecular' orbitals in quantum chemical calculations?
What type of basis set is used for the H atom in the given example?
What type of basis set is used for the H atom in the given example?
What is the relationship between atomic orbitals and basis functions in the context of quantum chemical calculations?
What is the relationship between atomic orbitals and basis functions in the context of quantum chemical calculations?
What is the result of using a larger basis set in quantum chemical calculations?
What is the result of using a larger basis set in quantum chemical calculations?
What is the error in the energy of the H atom with a STO-3G basis set compared to the exact result?
What is the error in the energy of the H atom with a STO-3G basis set compared to the exact result?
What is the result of minimizing the value of e in the 3-21G basis set for the H atom?
What is the result of minimizing the value of e in the 3-21G basis set for the H atom?
What is the error in kJ/mol when using the 3-21G basis set for the H atom?
What is the error in kJ/mol when using the 3-21G basis set for the H atom?
How many s basis functions are used in the 6-311G basis set?
How many s basis functions are used in the 6-311G basis set?
What is the purpose of using contracted Gaussian orbitals in basis sets?
What is the purpose of using contracted Gaussian orbitals in basis sets?
What is the effect of using a larger basis set on the calculated energy of the H atom?
What is the effect of using a larger basis set on the calculated energy of the H atom?
What is the purpose of using atomic orbital approximations in basis sets?
What is the purpose of using atomic orbital approximations in basis sets?
