A Novel Visual Basic Software for Projection Operator Calculations in Chemistry

2088's picture
Abed Al-Hafez Mohammad A. Sayda

In this work, we constructed a new Visual Basic 2005 program to solve mathematical equations (wave functions). These equations can be found by using so-called "Projection Operator Method". This method is used to construct σ- and π-SALCs for chemical molecules belonging to well known point group. For each point group a manual solution is discussed and shown. We then develop software that gives a computerized solution for each point group, which takes an incomparable time with a manual solution. The outputs of the software completely matched the manual solutions; which shows credibility of our software. The methodology followed in software construction is also shown here.