Development of parallel ab initio molecular orbital program package

并行从头算分子轨道程序包的开发

• 批准号: 07554083
• 负责人: HIRAO Kimihiko
• 金额: $ 3.58万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 1995
• 资助国家: 日本
• 起止时间: 1995 至 1997
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-07554083/
• 关键词: ab initio method; molecular orbital method; parallel argorithm; MRMP method; Density Functional Theory; ab initio法; 分子積分

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.

在目前的项目中，目的是从头算分子轨道代码的主要部分的并行化，并将这些代码收集成一个并行的从头算分子轨道程序包。基本上，考虑到代码矢量化的可能性，该程序已被编码。该程序中已经实施了几种计算中的新技术，此外，已经进行了新方法和算法的开发，以及这些方法对不得不在不合时宜的问题上的方法进行了鉴定。对于Exapmle，Hirao和Nakano已开发了多方面的Mphiller-Plesset（MRMP）方法，该方法可以计算地面和激发态的能级，以及用于化学反应的势能表面。我们已经将此方法实施到了著名的程序包（Hondo和Gamess）中，并在MRMP例程中并行了整体trasfomation代码。我们还开发了一种在密度功能理论的形式主义中，开发了一种新型的自旋偏振相关功能，并实施了程序包。该代码的并行化现在正在进行中。奥巴拉的分子积分守则也已被实施到游戏中。

项目成果

K.Yamashita: "A Time-Dependent Theoretical Approach to Transition State Spectroscopy", in "The Transition State-A Theoretical Approach". eds by T.Fueno and K.Takatsuka, John Wiley & Sons, (in press), (1998)

K.Yamashita：“过渡态光谱学的瞬态理论方法”，在“过渡态-一种理论方法”中。

M.Yamanishi, K.Hirao and K.Yamashita: ""Theoretical Study of the Low-lying Electronic States of XeO and XeS" J.Chem.Phys.". 108. 1514-1521 (1998)

M.Yamanishi、K.Hirao 和 K.Yamashita：“XeO 和 XeS 低电子态的理论研究”J.Chem.Phys.”。

H.Nakano, T.Tsuneda, T.Hashimoto and K.Hirao: ""Theoretical Study of the Excitation Spectra of Five-Membered Ring Compounds : Cyclopentadiene, Furan and Pyrrole"" J.Chem. Phys.104. 2312-2320 (1996)

H.Nakano、T.Tsuneda、T.Hashimoto 和 K.Hirao：“五元环化合物激发光谱的理论研究：环戊二烯、呋喃和吡咯”J.Chem。

Y.Akinaga, T.Taketsugu and K.Hirao: ""Theoretical study of CH_4 photodissociation on the Pt (111) surface"" J.Chem.Phys.107. 415-424 (1997)

Y.Akinaga、T.Taketsugu 和 K.Hirao：“Pt (111) 表面 CH_4 光解离的理论研究”J.Chem.Phys.107。

T.Hashimoto, K.Hirao and H.Tatewaki: ""Contracted or uncontracted polarization functions ? Comment on Dunning's correlation-consistent basis sets"" Chem.Phys.Lett.273. 345-352 (1997)

T.Hashimoto、K.Hirao 和 H.Tatewaki：“收缩或未收缩的极化函数？