New Software for Projection Operator Calculations in Chemistry
- Publication Type
- Original research
- Authors
- H.S. Helal
- A.A. Sayda
- M. Awad
- M. Najeb
In this work, we constructed new software to solve mathematical equations (wave functions). The equations are used in so-called "Projection Operator Method". The method is used to construct Symmetry Adapted Linear Combinations σ-SALCs and π-SALCs for chemical molecules belonging to well known point group. This problem must solve manually solution 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
Journal
- Title
- International Arab Journal of Information Technology
- Publisher
- --
- Publisher Country
- Palestine
- Publication Type
- Both (Printed and Online)
- Volume
- --
- Year
- 1970
- Pages
- --