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

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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

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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.

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1. Explain briefly : 10×2=20
   1. OPLS force field
   2. Global energy minima
   3. Rigid docking
   4. Softwares for quantum energy calculation
   5. Cartesian stochastic (or random kick) method

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   6. INDO
   7. Molecular mechanics
   8. MP method
   9. Gas phase thermodynamics
   10. Intermolecular forces

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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

UNIT-II

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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 :
   1. Basis set of ab-initio theory 10
   2. Application of Hartree-Fock theory 10

UNIT-III

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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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