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.

Neural fields with sigmoidal firing rates: approximate solutions

Many tissue level models of neural networks are written in the language of nonlinear integro-differential equations. Analytical solutions have only been obtained for the special case that the nonlinearity is a Heaviside function. Thus the pursuit of even approximate solutions to such models is of interest to the broad mathematical neuroscience community. Here we develop one such scheme, for stationary and travelling wave solutions, that can deal with a certain class of smoothed Heaviside functions. The distribution that smoothes the Heaviside is viewed as a fundamental object, and all expressions describing the scheme are constructed in terms of integrals over this distribution. The comparison of our scheme and results from direct numerical simulations is used to highlight the very good levels of approximation that can be achieved by iterating the process only a small number of times.