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Assignment 4

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Vemuri Lakshmi ganesh
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50 views4 pages

Assignment 4

Uploaded by

Vemuri Lakshmi ganesh
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-4

1. In the spin-integrated Hartree-Fock (HF) equation for closed-shell systems, what is


the expression for the Coulomb operator in the Fock matrix element?
1
a)    ( r ) r  ( r ) r
j

j 2 i 2 2
12

1
b)    ( r ) r  ( r ) r
j

j 2 j 1 2
12

1
c)    ( r ) r  ( r ) r
j

j 2 j 2 2
12

P
d)   (r ) r
j

j 2
12
 j ( r2 ) r2
12

Ans: c)

2. Which of the following statements is true regarding the condition for convergence in
the Hartree-Fock Roothaan Equation?
a) The number of iterations required for convergence depends on the initial guess of
molecular orbitals.
b) Convergence depends on the choice of the basis set.
c) Convergence is achieved when the Fock matrix becomes diagonal.
d) Convergence is independent of the electron-electron repulsion integrals.
e) Convergence is achieved when the overlap matrix becomes the identity matrix.

Ans: a)

3. The expression for the density matrix ( P ) in the Hartree-Fock Roothaan method is:
N /2
a) P =  2C j C j
j =1

N /2
1
b) P =  C j C j
j =1 2
N /2
c) P =  C j C j
j =1

N /2
d) P =  2C j C j
j =1

N /2
e) P =  2C j C j
j =1

Ans: e)

4. Which mathematical property ensures that   =   for two-electron

integrals of molecules with arbitrary symmetry?


a) Associativity
b) Commutativity
c) Anti-symmetry
d) Permutational symmetry
e) Orthogonality

Ans: d)

5. Which of the following expressions correctly represents the closed-shell Hartree-Fock


Roothaan Equation?
M M
a) 

F C
=1
i = i  S Ci
 =1

M M
b)  F Ci = i  S C i
 =1  =1

M M
c) 

F C
=1
i = i  S C i
 =1

M M
d)  F C i = i  S Ci
 =1  =1

M M
e) 

F C  =  S C 
=1
i

i
=1
i

Ans: a)
6. In the context of Koopmans’ theorem, what is the relationship between the ionization
potential (IP) and the orbital energy of a single-electron system?
a) − LUMO

b) HOMO+ LUMO

c) −HOMO

d) LUMO

e) HOMO

Ans: c)

7. What is the expression for the Fock matrix ( F ) in terms of atomic orbital basis

functions in the Hartree-Fock Roothaan Equation?


M
 1 
a) F = Hcore +  P    −   
  2 
M
b) F = Hcore +  P (   −   )


M
c) F = Hcore +  P (   − 2   )


M
 1 
d) F = Hcore +  P    −   
  2 
M
 1 
e) F = Hcore +  P    −   
  2 

Ans: e)

8. What is the purpose of the self-consistent field (SCF) iteration in solving the Hartree-
Fock Roothaan Equation?
a) Minimize the Fock matrix determinant.
b) Optimize the molecular orbital coefficients.
c) Maximize the electron-electron repulsion energy.
d) Solve for the core Hamiltonian matrix.
Ans: b)

9. Which of the following expressions regarding the symmetry properties of two-


electron integrals is correct? (When,  , ,  ,  are real orbitals)

a)   =   =   =  

b)   =   =   =  

c)   =   =   =  

d)   =   =   =  

e)   =   =   =  

Ans: d)

10. Which factor contributes to the limitations of Koopmans’ approximation in providing


accurate ionization potential values?
a) Neglect of electron-electron repulsion effects.
b) Neglect of core-electron interactions.
c) Neglect of orbital relaxation effects.
d) Inclusion of basis set superposition error.
e) Consideration of non-orthogonal basis sets.

Ans: c)

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