CHEM126  Computational Chemistry
Syllabus
This course will be taught twice a week.
Office hours will be determined later.
Since the course is held in a lab setting,
it is imperative that you come to all lectures.
TA to be determined.
Grading
You will be asked to complete a task every two weeks.
In addition, you will be asked to complete two larger projects.
I may assign you to work in pairs.
[assignments_126.txt]
Goals
When you finish this course you should be able to a reasonable mathematical problem in chemistry,
and convert it into a relevant mathematical program,
which you will simulate and check.
Resources
Fortran 90
At home you should read about the language (FORTRAN 90/95, or
simply FORTRAN 90 – the 95 version is only slightly
different). Remember that this is not a course about FORTRAN
90/95, so we’ll learn and use only the features we’ll need.
While not so elegant or brief as languages like Mathematica or
MathCAD, Fortran 90 is quite easy to use (much easier than,
say, C++, and almost as easy as Matlab); large programs can be
built and effectively debugged with modern compilers (like
Lahey FORTRAN); and anybody with exposure to, say, one of the
following: C, C++, Basic, Visual Basic, Java, Pascal, Matlab,
Simulink, Mathematica, Maple, MathCAD can very quickly learn
it.

The first place to learn FORTRAN 90 is the first
set of assignments, on numerical derivatives (and the next,
on chemical reactions) – see later for details.

But at home you should also consult the university of Belfast notes for the introductorycourse:
http://www.pcc.qub.ac.uk/tec/courses/f90/stunotes/f90stu.html

If you want to look for more websources see:
http://www.nsc.liu.se/~boein/fortran.html

I’ve also assigned a book, FORTRAN 90/95 for
Scientists and Engineers, by S. Chapman (McGraw Hill) 
it is good as a reference point, although it contains
more features than we’ll need.
Editor
 We will be using the text editor Emacs.

First, read the attached document on the editor,
[emacs_guide.txt]
.

You can also do this in your Linux terminal by running "emacs emacs_guide.txt".
Reading

You should read the Notes by Prof. Hannes
Jonsson, University of Washington, from a course he taught, starting
with the set on differential equations (the notes will be supplied
separately in your directory) as well as the main coursenotes:
[PDF^{∗}, 223K] .

Finally, all the fortran files used in the course
are in the following tar file (Chem. 126 students: you do not need to
download this tar file, since the files are already on the computer
we'll use):
[126_fortran.tar]
.