CH 3032

COMPUTATIONAL
PROGRAMMING
IN CHEMISTRY
-FORTRAN-
 CONTENTS
INTRODUCTION
PROJECT APPROACH
FORTRAN CODE
OUTPUT FIGURE
CHALLLENGES
 INTRODUCTION
Monte Carlo method is a broad class of
computational algorithmsthat rely on repeated
randomsampling to obtain numerical results.
Their essential idea is using randomness to solve
problems that might be deterministic in principle.

The idea of using randomness in a determinative

manner was revolutionary. It can be traced back
at least to the eighteenth century, to Georges
Louis LeClerc, Comte de Buffon (1707-1788), an
influential French scientist.
 Credit for inventing the Monte Carlo method often
goes to Stanislaw Ulam, a Polish born
mathematician who worked for John von Neumann
on the United States Manhattan Project during
World War II. Ulam is primarily known for designing
the hydrogen bomb with Edward Teller in 1951.
 Random Numbers
A random number sequence is uniformly
distributed over all possible values and each
number is independent of the numbers generated
before it.
Rand () is an intrinsic function that is used in
FORTRAN 77 which returns a pseudo-random
number from a uniform distribution between 0 &
1.
Rand () = (0,1]

continue
 FORTRAN program with Monte
Carlo arguments to draw a wheel
 APPROAC

H
Two random numbers are generated for the x and
y coordinates.
To obtain the circular shape, the maximum
distance is set to 1 and the circular frame is
drawn with a minimum distance of 0.9.
To obtain the segments, two equations of straight
lines are evaluated for each.
Then the figure is drawn by plotting the points on
which the given conditions in the program are
satisfied.
Figure of the output results are obtained from
xmgrace.
FORTRAN
program
OUTPUT
FIGURE
 CHALLENGES
Failure in getting the graph output.

How to overcome it ?

Edit Preferences
Good features