MAKING THERMODYNAMICS IN GAUSSIAN® EASY FOR THE STUDENTS

Thermodynamics plays a fundamental role in understanding chemistry and especially chemical reactions. Nowadays the use of computer software is commonplace in teaching chemistry at the university level. There are many chemistry packages in the market but the weapon of choice is in many cases Gaussian® [1]. One of the reasons for its success in this field is that another piece of software called GaussView® usually makes preparing input files and reading output files extremely easy. But this is not the case when trying to do thermodynamical calculations. GaussView® is well suited for analyzing many chemical properties but thermodynamical ones are not among them. The student has to search in very long text output files for some rather obscure numbers and do in many cases a lot of calculations to obtain basic thermodynamical quantities.
We have prepared a program written in Mathematica® [2] to make this cumbersome process straightforward. The code we have developed can be used as a black box but we have chosen this high-level programming language because its syntax is so close to natural language that the student can easily understand how it works and even modify it to suit any other need he or she has.

References
[1] www.gaussian.com
[2] www.wolfram.com