U.S.- Australia Cooperative Research: Development of a Multi-Reference Analog to G2

预测热力学性质，如原子化能和电离势，长期以来一直是量子化学家的目标。已经开发了许多方法，但每种方法都有缺点。其中一个严重的缺点是，现有的方法（G2方法及其变体）不适用于大部分化学反应，包括大多数化学反应的过渡态。这项合作研究项目的主要目标是开发一种与现有方法类似的方法，旨在提供与现有方法相当的精度水平。资助Gordon教授和一名研究生在项目早期访问澳大利亚国立大学Leo Radom教授的实验室，以优化开发过程，并在测试过程中进行第二次访问。

9815829Gordon The prediction of thermodynamic properties, such as atomization energies and ionization potentials, has long been a goal of quantum chemists. A number of methods have been developed, but each has drawbacks. One of the serious drawbacks is that the existing methods (G2 method and its variants) do not work for a large section of chemistry, including transition states for most chemical reactions. The primary goal of this cooperative research project is to develop an analog to the existing methods that is designed to provide a level of accuracy that is comparable to the existing methods. Funds are provided for Professor Gordon and one graduate student to visit the laboratory of Professor Leo Radom, Australian National University, during early in the project in order to optimize the development process and for a second visit during the testing process.