Computational Chemistry

Stephan IRLE Professor

Department: School of Science / Graduate School of Science

Class Time: 2013 Fall Thursday
Recommended for: student of G30 program who belongs to School of Science

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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.

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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


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


  • 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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Lecture Slides

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Page last updated March 11, 2013

The class contents were most recently updated on the date indicated. Please be aware that there may be some changes between the most recent year and the current page.

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