Computational Chemistry

Course Purpose

"How can computers help with chemistry?" The purpose of this course is to introduce computer science from a chemist's perspective. The course begins with an introduction to the basic use of computers for data search and molecular structure and spectroscopic visualization, and introduces FORTRAN 90 as a way to solve simple scientific problems in an efficient way.

Course Contents

1. Using the computer: Searching for information
2. Constructing and viewing 3-dimensional models of molecules: GaussView, MOLDEN programs
3. Overview over commercial molecular modeling packages
4. Introduction to FORTRAN 90: Compilers, etc.
5. Data Types, Constants, and Variables
6. If, else if, case expressions
7. Do loops
8. Functions and subprograms
9. Application: Data processing and visualization using GNUplot
10. Molecular dynamics simulations

Textbook

Larry Nyhoff, Sanford Leestma: Introduction to FORTRAN 90 (Japanese version available)

Lecture Slides

• Introduction
• Use your desktop computer, see chemistry
• Introduction to computer programming
• Programming and problem solving
• Basic FORTRAN
• Logic in FORTRAN
• Do-Loops
• Functions
• Subroutines
• Linear Algebra in FORTRAN
• File Input / Output in FORTRAN
• Data Visualization with FORTRAN and Gnuplot

Grading

• Grade "S": 100-90% (450 or more points)
• Grade "A": 89-80% (449 - 400 pts)
• Grade "B": 79-70% (399 - 350 pts)
• Grade "C": 69-60% (349 - 300 pts)
• Grade "F": 59-0% (below 300 pts)

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