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Biology Assignment NPTEL 5

The document contains a series of questions and answers related to various computational chemistry techniques and approximations, such as Density Fitting, Natural Orbitals, and Chain of Sphere. Key points include the reduction of computational costs in methods like MP2 and CCSD, and the behavior of charge distributions in Density Fitting. Additionally, it discusses the suitability of fragment-based local correlation methods for ground-state energy and the convergence of energy in complete basis set calculations.

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29 views3 pages

Biology Assignment NPTEL 5

The document contains a series of questions and answers related to various computational chemistry techniques and approximations, such as Density Fitting, Natural Orbitals, and Chain of Sphere. Key points include the reduction of computational costs in methods like MP2 and CCSD, and the behavior of charge distributions in Density Fitting. Additionally, it discusses the suitability of fragment-based local correlation methods for ground-state energy and the convergence of energy in complete basis set calculations.

Uploaded by

jineesapiens
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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Assignment 5

1) Which of the following techniques approximate the Hamiltonian?


a) Density Fitting
b) Natural orbital
c) Chain of Sphere
d) Perturbational Truncation

Answer: Density Fitting, Chain of Sphere

2) Which of the following statements are True for Density Fitting Approximation?
a) It can reduce the cost of both coulomb and exchange integrals.
b) It can only reduce the cost of exchange integrals.
c) It reduces the formal scaling of CCSD.
d) It reduces the formal scaling of MP2.

Answer: It reduces the formal scaling of MP2.

3) Which of the following approximations semi-numerical in nature?


a) Chain of Sphere
b) Natural orbital
c) Localized orbital
d) Perturbational Truncation

Answer: Chain of Sphere

4) Which of the following statements accurately describes natural orbitals?


a) Natural orbitals are determined by diagonalizing a correlated one-particle
reduced density matrix (1-RDM).
b) The occupation number of virtual orbitals is exactly zero in the natural orbital
basis.
c) The occupation number of virtual orbitals is exactly one in the natural orbital
basis.
d) The occupation number of virtual orbitals falls between zero and one in the
natural orbital basis.
Answer: Natural orbitals are determined by diagonalizing a correlated one-particle
reduced density matrix (1-RDM), the occupation number of virtual orbitals falls
between zero and one in the natural orbital basis.
5) For which of the following are fragment-based local correlation methods most
suitable?
a) Ground-State Energy.
b) Excited state property
c) Excited-State Energy.
d) Electron Affinity.

Answer: Ground-State Energy


6) Which of the following combinations are correct about PNO setting in DLPNO-
CCSD(T) and the calculated quantity?
a) Tight PNO - Reaction Energy
b) Normal PNO - Quick Estimation
c) Loose PNO - Non-covalent interaction and strong correlation
d) Normal PNO - Reaction Energy

Answer: Normal PNO - Reaction Energy

7) Which of the following approximation can reduce the formal scaling of the exchange
term in the Hartree-Fock?
a) Chain of Sphere
b) Density Fitting
c) Both Chain of Sphere and Density Fitting
d) Untruncated natural orbital.

Answer: Chain Of Sphere

8) In the Density Fitting (DF) approximation, the charge distributions arising from
products of basis sets is treated in the following way-
(a) They are exactly represented by a single Slater determinant
(b) They are approximated using a linear combination of auxiliary basis functions
(c) They are expanded in terms of a standard atomic orbital basis set
(d) They are treated using plane-wave expansions

Answer: They are approximated using a linear combination of auxiliary basis


functions

9) Which of the following best describes how PNOs reduce the cost of coupled-cluster
calculations?
a) They replace all virtual orbitals with canonical molecular orbitals
b) They calculate the correlation effects to only a few important electron pair
c) They approximate electron correlation using semi-empirical methods
d) They replace wavefunctions with electron densities

Answer: They calculate the correlation effects to only a few important electron
pair

10) As the number of basis functions increases in complete basis set complete basis set
(CBS) calculations, what happens to the calculated energy?
a) It converges towards the exact basis set limit
b) It fluctuates randomly
c) It becomes independent of the basis set size
d) It diverges away from the exact energy
Answer: It converges towards the exact basis set limit

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