Computers in Chemistry (D. Yokogawa)

Computers in Chemistry

Fall semester: Every Thursday, 1st period (8:45-10:15), University Education Bldg, West-Campus, 2nd floor Sub-Lab A

Description: An introduction to the use of computers in chemistry research, and to the FORTRAN90 programming language.

Class Materials:

To download the PDF files on this page, please enter userid: qcguest and the password provided in the class.

0: How to compile program on local Windows servers (PDF)

1.1 Lecture I – Introduction (PDF)
1.2 Assignment 1 (PDF)
2.1 Lecture II – Use your computer, see chemistry (PDF)
2.2 Example outputs: h2o.out h2o-freq.out benzene.out nitrobenzene.out sulflower.out sulflower-LMO.out
2.3 Molden program for MacOSX: molden5.4_MacOSX.tar.gz, for Windows: molden_windows_nt_95.zip, directions for downloading Molden.
2.4 Assignment 2 (PDF)
2.5 Introduction to UNIX (Japanese)
3.1 Lecture III – Introduction to computer programming (PDF)
3.2 Example programs: hello.c hello.f tree.f tree.f90
3.3 Assignment 3 (PDF)
4.1 Lecture IV – Programming and problem solving (PDF)
4.2 Part of Chapter 1 by NL (English) (Japanese)
4.3 Example program: fig1-8.f90 (Radioactive Decay)
4.4 Assignment 4 (PDF)
5.1 Lecture V – Basic FORTRAN (PDF)
5.2 Example programs: interest.f90 (bank interest per year), temp1.f90 (Temperature Conversion)
6.1 Lecture VI – Logic in FORTRAN (PDF)
6.2 Assignment 5 (PDF)
6.3 Practice program: quadratic1.f90 (Solve quadratic equation), classcode.f90 (Example for IF-ELSE-IF construct).
7.1 Lecture VII – DO LOOPS (PDF)
7.2 Practice programs: multiplication-table.f90 sum-to-limit.f90 do-tree.f90
8.1 Lecture VIII – Linear Algebra in FORTRAN (PDF)
8.2 Practice programs: matvec.f90 rotvec.f90

Final class: Department enquet: PDF (Japanese), PDF (English).

Thank you for your attendance and cooperation.

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