Download PTU M-Sc -Chemistry 3rd Semester May 2019 72621 COMPUTATIONAL SKILLS AND SIMULATIONS IN CHEMISTRY Question Paper

Download PTU (I. K. Gujral Punjab Technical University) MSc -Chemistry 3rd Semester May 2019 72621 COMPUTATIONAL SKILLS AND SIMULATIONS IN CHEMISTRY Question Paper.

1 | M - 7 2 6 2 1 ( S 1 7 ) - 1 3 9 8
Roll No. Total No. of Pages : 02
Total No. of Questions : 09
M.Sc.(Chemistry) (2015 to 2017) (Sem.?3)
COMPUTATIONAL SKILLS AND SIMULATIONS IN CHEMISTRY
Subject Code : MSCH-303
M.Code : 72621
Time : 3 Hrs. Max. Marks : 100

INSTRUCTION TO CANDIDATES :
1. Attempt any FIVE questions, including compulsory Question No.1, ONE
question from EACH UNIT.

1. Explain briefly : 10?2=20
a) OPLS force field
b) Global energy minima
c) Rigid docking
d) Softwares for quantum energy calculation
e) Cartesian stochastic (or random kick) method
f) INDO
g) Molecular mechanics
h) MP method
i) Gas phase thermodynamics
j) Intermolecular forces

UNIT-I
2. Describe fundamental principles applied to generate most stable conformation in
computer screen. 20
3. Describe principle and chemical applications of Monte Carlo method of molecular
simulation. 20
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1 | M - 7 2 6 2 1 ( S 1 7 ) - 1 3 9 8
Roll No. Total No. of Pages : 02
Total No. of Questions : 09
M.Sc.(Chemistry) (2015 to 2017) (Sem.?3)
COMPUTATIONAL SKILLS AND SIMULATIONS IN CHEMISTRY
Subject Code : MSCH-303
M.Code : 72621
Time : 3 Hrs. Max. Marks : 100

INSTRUCTION TO CANDIDATES :
1. Attempt any FIVE questions, including compulsory Question No.1, ONE
question from EACH UNIT.

1. Explain briefly : 10?2=20
a) OPLS force field
b) Global energy minima
c) Rigid docking
d) Softwares for quantum energy calculation
e) Cartesian stochastic (or random kick) method
f) INDO
g) Molecular mechanics
h) MP method
i) Gas phase thermodynamics
j) Intermolecular forces

UNIT-I
2. Describe fundamental principles applied to generate most stable conformation in
computer screen. 20
3. Describe principle and chemical applications of Monte Carlo method of molecular
simulation. 20
2 | M - 7 2 6 2 1 ( S 1 7 ) - 1 3 9 8
UNIT-II
4. Describe ab-initio quantum chemical methods for calculating quantum energy of
molecules. What are the advantages of these over semi-empirical methods? 20
5. Write short notes on :
a) Basis set of ab-initio theory 10
b) Application of Hartree-Fock theory 10
UNIT-III
6. Give principle and applications of Coupled cluster theory. 20
7. What is CI method of electron correlation? Give its advantages over the other methods.
20
UNIT-IV
8. Give a description on the methods to calculate vibrational frequencies. 20
9. What is DFT? What are its applications? 20







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