Development of parallel ab initio molecular orbital program package

本课题的目的是对从头算分子轨道代码的主要部分进行并行化，并将这些代码集合成一个并行的从头算分子轨道程序包。基本上，该程序已经编码考虑到代码矢量化的可能性。一些新的计算技术已经被实现到程序中，此外，新的方法和算法的发展已经进行，以及这些方法在化学问题上的应用。例如，Hirao和Nakano开发了多参考mpphiller - plesset （MRMP）方法，该方法可以定量计算化学反应的基态和激发态的能级以及势能面。我们已经在著名的程序包HONDO和GAMESS中实现了这种方法，并在MRMP程序中并行化了积分变换代码。我们还在密度泛函理论的形式体系中开发了一种新型的自旋极化相关泛函，并实现了程序包。该代码的并行化现在正在进行中。奥巴拉的分子积分代码也被实现到GAMESS中。

In present project, the purpose is the parallelization of the main parts of ab initio molecular orbital codes, and gathering these codes into a parallel ab initio molecular orbital program package. Basically, the program has been coded taking into account the possibility of vectorization of the codes. Several new techniques in computations have been implemented into the program, and in addition, developments of new methods and algorithms have been carried out, as well as the aplication of those methods to chamical problems in initerest. For exapmle, Hirao and Nakano have developed multireference Mphiller-Plesset (MRMP) method which can calculate energy levels of the ground and excited states and potential energy surfaces for chemical reactions quantatively. We have implemented this method into the famous program packages, HONDO and GAMESS,and parallelized the integral trasfomation code in an MRMP routine. We also developed a new type of spin-polarized correlation functional in a formalism of density functional theory, and implemented the program package. The parallelization of this code is now in progress. The Obara's code of molecular integral has also been implemented into GAMESS.