Development and Application of Computer Programs for Propagator Calculations

理论和计算化学计划中的这个项目涉及确定电子结合能的新方法的开发和应用。将设计一个计算机程序来实现理论计算的新方法，这些方法将比迄今对除非常小的分子之外的所有分子都可能的计算更精确。将应用于当前化学感兴趣的体系，包括过渡金属羰基、阴离子中性络合物和有机金属化合物。该方法基于电子比例子理论，直接关注结合能。现有的方法将通过包含非对角线三阶自能、四阶准粒子计算和三阶单电子约化密度矩阵来扩展。还将获得结合能的梯度，以便于几何优化。

This project in the Theoretical and Computational Chemistry Program involves the development and application of new methods for determination of electron binding energies. A computer program will be devised to implement new methods for theoretical calculations that will be more accurate than have hitherto been possible for all but very small molecules. Applications will be made to systems of current chemical interest, including transition metal carbonyls, anion-neutral complexes and organometallic compounds. The method is based on electron propogator theory, which focuses directly on the binding energy. Current methods will be augmented by inclusion of nondiagonal third order self energies, fourth order quasiparticle calculations and third order one-electron reduced density matrices. Gradients of the binding energies will also be obtained to facilitate geometry optimizations.