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Biology Assignment NPTEL 3

The document contains a series of questions and answers related to Gaussian-type orbitals, Effective Core Potentials, polarization functions, minimal basis sets, counterpoise correction methods, Slater-type orbitals, and basis sets for molecular calculations. Key answers include that the 6-31G basis set for methanol contains 60 Gaussian-type orbitals, ECPs reduce computational costs for heavy elements, and polarization functions model atomic orbital flexibility. Additionally, it discusses the total number of STOs for methane and the role of ghost atoms in BSSE.

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14 views3 pages

Biology Assignment NPTEL 3

The document contains a series of questions and answers related to Gaussian-type orbitals, Effective Core Potentials, polarization functions, minimal basis sets, counterpoise correction methods, Slater-type orbitals, and basis sets for molecular calculations. Key answers include that the 6-31G basis set for methanol contains 60 Gaussian-type orbitals, ECPs reduce computational costs for heavy elements, and polarization functions model atomic orbital flexibility. Additionally, it discusses the total number of STOs for methane and the role of ghost atoms in BSSE.

Uploaded by

jineesapiens
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© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Assignment 3

1. How many Gaussian-type orbitals are present in the 6-31G basis set for methanol?
(a) 60
(b) 55
(c) 48
(d) 58
Answer: 60
2. Which of the following best describes the role of Effective Core Potentials (ECPs)?
(a) ECPs cannot describe relativistic effects.
(b) ECPs replace the inner core electrons with a potential, reducing the computational
cost of calculations for heavy elements.
(c) ECPs are a type of correlation-consistent basis set designed for highly accurate
calculations
(d) ECPs replace all valence electrons with a potential, allowing faster calculations
for excited states.
Answer: ECPs replace the inner core electrons with a potential, reducing the
computational cost of calculations for heavy elements.
3. What is the purpose of polarization functions in basis sets?
(a) To enhance the accuracy of relativistic calculations for heavy elements.
(b) To systematically add diffuse orbitals for better modelling of anions and excited
states.
(c) To model the directional flexibility of atomic orbitals, particularly in bonding and
molecular interactions.
(d) To improve the description of core electron interactions in atoms.
Answer: To model the directional flexibility of atomic orbitals, particularly in bonding
and molecular interactions.
4. Which of the following statements is correct for minimal basis sets?
(a) They accurately represent atomic behaviour at both the origin (r = 0) and infinity
(r = ∞).
(b) They are constructed using a linear combination of Gaussian functions.
(c) Each atomic orbital can be represented by more than one Slater function.
(d) Increasing the number of gaussian functions improves the accuracy of the basis
sets.
Answer: They are constructed using a linear combination of Gaussian functions,
Increasing the number of Gaussian functions improves the accuracy of the basis set.
5. Which of the following statement most appropriately describe the counterpoise
correction method to address BSSE?
(a) It uses higher-level methods like CCSD(T) to eliminate BSSE.
(b) It introduces ghost atoms to account for the missing basis functions.
(c) It increases the size of the basis set to reduce basis function overlap.
(d) It corrects the wavefunction by scaling the overlap matrix elements.
Answer: It introduces ghost atoms to account for the missing basis functions.
6. What is the mathematical expression for the radial part of a Slater-type orbital (STO)?
a) e− Ax
2

b) e− Ax

c) xe− Ax
2

−A x
d) e

Answer: e− Ax

7. Which type of basis set is best suitable for describing properties involving core
electrons in molecules?
a) Core correlation basis set.
b) Double-zeta basis set.
c) Pople basis set.
d) Polarized basis set.
e) Minimal basis set.

Answer: Core correlation basis set.

8. The total number of STOs for methane in 6 − 31G ++ (d , p) basis is: (Consider spherical
d i.e. 5d functions)
a) 49
b) 45
c) 42
d) 47
e) 48

Answer: 42

9. Which of the following statements are correct?


(a) The ghost atom does not have basis set.
(b) The ghost atom does not have electrons.
(c) BSSE error stabilizes the complex as compared to its constituents.
(d) BSSE error destabilizes the complex as compared to its constituents.

Answer: The ghost atom does not have electrons, BSSE error stabilizes the complex as
compared to its constituents.
10. In a 6-31G(d,p) basis set applied to methane (CH4), how many additional STOs and
GTOs are introduced by the inclusion of the (d,p) polarization functions over the 6-31G
basis set?
(a) 17,17
(b) 17,18
(c) 18,17
(d) 18,18

Answer: 17,17

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