Development of parallel ab initio molecular orbital program package

在本项目中，目的是对从头算分子轨道程序的主要部分进行并行化，并将这些程序汇集到一个并行的从头算分子轨道程序包中。基本上，该程序的编码考虑到了代码向量化的可能性。在程序中采用了几种新的计算技术，开发了新的方法和算法，并将这些方法应用于初等数学问题。对于Exapmle，Hirao和Nakano发展了多参考Mphiller-Plesset(MRMP)方法，该方法可以定量计算化学反应的基态和激发态能级以及势能面。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例程中对积分变换代码进行了并行化。我们还在密度泛函理论的形式下发展了一种新型的自旋极化关联泛函，并实现了程序包。这段代码的并行化现在正在进行中。小原的分子积分代码也已经在GamesS中实现了。

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.