Answer to Question #223657 in Mechanical Engineering for LALIT HINGWE

Question

Carry out a series of calculations on the same diatomic molecule you were assigned in class. The sequence of steps is given below. Do this for two semi-empirical methods (AM1 and PM3) and then two ab initio methods. For the two ab initio methods choose the Small(3-21G) and Large(6- 31G**) basis sets. In all cases just use the other default settings. (a) Draw the molecule. (b) Select a method (semi-empirical or ab initio). (c) Optimize the geometry and note the bond length. (d) Do a single point calculation. (e) Do a vibrational calculation. (f) Display the vibrational results and note the vibrational frequency. Use the NIST database to obtain experimental values of the bond length and vibrational frequency. Compare these with your calculated results. Turn in a summary of your findings.

Answer 1

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