Quantum Chemistry and Computers at St. Johns University

This case study will describe the use of computers in the undergraduate quantum chemistry course at two levels. The first level uses the computer to solve routine, small-scale quantum mechanical problems on a day-to-day basis. These are the kind of problems that appear at the back of the chapter in physical chemistry or quantum chemistry texts, or in compilations of quantum mechanical exercises. The current generation of students generally attack these problems with hand-held calculators of various levels of computational sophistication. Earlier generations struggled with slide rules, math tables, and mechanical calculators. 

At the second level is the use of the computer in a laboratory-like setting to accompany and support the quantum chemistry lectures. In the 1970s an effort was begun to develop a series of computer exercises that could serve as the laboratory component for theoretical chemistry. Students find quantum chemistry to be an abstract, highly mathematical subject, and unless its concepts are translated into action in some way it is unlikely that they will master its principles or discover its applications in other disciplines. Hands on in quantum chemistry means hands on the keyboard of a computer. Therefore, the goal was to create a repertoire of computer exercises that juxtaposes the theoretical framework of quantum chemistry and its computational methodology. 

The students who encounter the exercises given below have completed two semesters of calculus and two semesters of calculus-based physics. They have previously made extensive use of spreadsheets in an analytical course. These exercises are built around an extensive laboratory manual for computational chemistry. Integration of the laboratory exercises with lecture material is important for pedagogical success. 

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