Perspectives for Java-based computational quantum chemistry

✍ Scribed by David H. Mosley

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 213 KB
• Volume: 70
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)70:1<159::aid-qua13>3.0.co;2-a

✦ Synopsis

The Java programming language is an architecture-independent, objectoriented language, designed for secure local and network applications. Programs written in Java can either be embedded within hypertext documents on the World Wide Web Ž . so-called applets , or be fully stand-alone, as software written in other programming languages. In this article, we present two sample quantum chemistry applications written in Java. The first is an educational applet, illustrating an LCAO᎐SCF calculation of the ground state of the helium atom using a double-zeta basis set. The second is a prototype one-and two-electron integral package for Gaussian-type atomic orbitals. The potential for Java applications to play an educational role and for the construction of object-oriented libraries of basic functionality for quantum chemical software is discussed.