Computational Chemistry

LecturerStephan IRLE, Professor
DepartmentSchool of Science / Graduate School of Science, 2013 Fall
Recommended for:student of G30 program who belongs to School of Science (21.5 hours / session 1 session / week 15 weeks / semester)

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


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

Lecture Slides


  • 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)

Last updated

January 14, 2020