Theoretical Chemical Models

约翰·波普尔教授获得了理论与计算化学项目的资助，继续研究分子轨道理论在一系列重要化学问题中的应用。波普尔教授应用的分子轨道理论已经成为化学的一个组成部分，不仅被理论家使用，而且被广泛的实验化学家使用。他的方法已被证明是许多实验化学的宝贵补充工具。people计划在以下三个方面继续他的算法开发和研究：1)继续在密度泛函理论的基础上进行研究。这些包括对密度泛函理论的进一步研究，其中将研究双电子密度。这项工作的目的是找到改进的交换相关函数。2)第二个领域涉及理论热化学的扩展。这里的目的是改进目前用于预测小系统能量的模型。将审查和改进构成该模型基础的几个领域。3)第三个涉及在科学编程中使用面向对象类。这是上一个资助期开始的工作的延续，其目的是提供后hartree - fock相关理论的更普遍实施。

Professor John Pople is supported by a grant from The Theoretical and Computational Chemistry Program to continue his research in the application of molecular orbital theory to a range of chemically important problems. Molecular orbital theory, as applied by Professor Pople has become an integral part of chemistry used not only by theoreticians, but also by a wide range of experimental chemists. His methods have proved to be an invaluable complimentary tool to much of experimental chemistry. Pople plans to continue his algorithm development and research in the following three areas: 1) Research will continue on the foundations of density functional theory. These include further investigations into density functional theory, where the two-electron density will be investigated. The aim of this work is to find improved exchange-correlation functionals. 2)The second area is concerned with extensions of theoretical thermochemistry. The aim here is to improve on the current model used to predict energies of small systems. Several areas which form the basis of the model will be examined and improved. 3) The third involves the use of Object Oriented Classes in scientific programming. This is a continuation of work begun in the previous grant period whose aim is to provide a more general implementation of post-Hartree-Fock correlation theories.