Vector Graphics: From PostScript and Flash to SVG

The XML-based specification for Scalable Vector Graphics (SVG), sponsored by the World Wide Web consortium, allows for compact and descriptive vector graphics for the Web. SVG s domain of discourse is that of graphic primitives whose optional attributes express line thickness, fill patterns, text size and so on. These primitives have very different properties from those of traditional document components (e.g. sections, paragraphs etc.) that XML is normally called upon to express. This paper describes a set of three tools for creating SVG, either from first principles or via the conversion of existing formats. The ab initio generation of SVG is effected from a server-side CGI script, using a PERL library of drawing functions; later sections highlight the problems of converting Adobe PostScript and Macromedia s Shockwave format (SWF) into SVG.

Approximate ab initio calculations and the method of molecular fragments

A two stage approach to performing ab initio calculations on medium and large sized molecules is described. The first step is to perform SCF calculations on small molecules or molecular fragments using the OPIT Program. This employs a small basis set of spherical and p-type Gaussian functions. The Gaussian functions can be identified very closely with atomic cores, bond pairs, lone pairs, etc. The position and exponent of any of the Gaussian functions can be varied by OPIT to produce a small but fully optimised basis set. The second stage is the molecular fragments method. As an example of this, Gaussian exponents and distances are taken from an OPIT calculation on ethylene and used unchanged in a single SCF calculation on benzene. Approximate ab initio calculations of this type give much useful information and are often preferable to semi-empirical approaches, since the nature of the approximations involved is much better defined.