Development of the large scale computational program system based on the SAC-CI method

基于SAC-CI方法的大规模计算程序系统的开发

• 批准号: 07554026
• 负责人: NAKATSUJI Hiroshi
• 金额: $ 8.9万
• 依托单位: KYOTO UNIVERSITY
• 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-07554026/
• 关键词: SAC; SAC-Cl method; Photosynthesis; Excited state; Porphirin; Vectorization; Acceleration; Quantum Chemistry; プログラム

The SAC/SAC-CI method was developed in 1978 and has been confirmed to be a powerful tool for investigating the molecular excited states through the large numbers of applications. In this project, we have developed the largescale computational program system based on the SAC/SAC-CI method and performed some applications. The original program code (SAC85) is improved with respect to the algorithm, structure, and utility. Some new functions are also developed and installed in the new version of the program system.(1)Acceleration of the program code :We improve some algorithms of the program code and vectorize some of them to achieve the high performance on the vector processor machine. The acceleration is mainly performed for the codes constructing the Hamiltonian matrix elements and the diagonalization step. For the former, we propose the different algorithm from the original one and succeded in c.a.five-times acceleration. For the latter, iterative diagonalization code is vectorized and … More it becomes c.a.20 times faster than the original one. In addition, improvement of the convergence results in c.a.10times acceleration. Furthermore, it enables to calculate the large number of solutions which were not obtained by the previous algorithm.(2)Modification for workstation :Now, workstations is widely prevailed for the ab initio MO calculation. SAC-CI program system is modified to be executed on the unix machine. To this end, all the file input/output is performed automatically and the required amount of memory is automatically allocated in the new version of the program system.(3)New functions :We develope the method for calculating the analytical energy gradients for the ground, excited, ionized, and electron attached states by the SAC/SAC-Ci method. Original program code is limited to the applications to the single-electron process and to the low-spin states from singlet to triplet. In the new version, applications to the multiple electron process and the high-spin states from quartet to septet are also available.(4)Utility :Input and output of the progaram system are modified to be user-friendly. Optimal values are set to default and unimportant parameters are excluded from the iput. Program manual is rearranged in accordance with the new input and the structure of the program system is explained in detail. Output is also modified to be simple and clear for the general user. Less

SAC/SAC-CI方法发展于1978年，经过大量的应用，已被证实是研究分子激发态的有力工具。在本项目中，我们开发了基于SAC/SAC-CI方法的大规模计算程序系统，并进行了一些应用。对原程序（SAC 85）在算法、结构和实用性等方面进行了改进。在新版本的程序系统中还开发并安装了一些新的功能。（1）程序代码的加速：我们对程序代码中的一些算法进行了改进，并对其中的一些算法进行了向量化，以达到在向量处理机上的高性能。主要对构造哈密顿矩阵元的代码和对角化步骤进行加速。对于前者，我们提出了与原算法不同的算法，并成功地实现了约五倍的加速。对于后者，迭代对角化代码被向量化， ...更多信息 它比原来的快20倍。此外，收敛性的改善导致约10倍的加速。此外，它能够计算大量的解决方案，这是没有得到以前的算法。（2）工作站的改进：目前，工作站已被广泛应用于从头算分子轨道计算。修改SAC-CI程序系统，使其能在UNIX机上运行。为此，所有的文件输入/输出都是自动执行的，并且在新版本的程序系统中自动分配所需的内存量。（3）新函数：我们发展了SAC/SAC-Ci方法计算基态、激发态、电离态和电子附着态的分析能量梯度的方法。原始程序代码仅限于单电子过程和从单重态到三重态的低自旋态的应用。在新的版本中，应用程序的多电子过程和高自旋态从四重态到七重态。（4）实用性：对程序系统的输入输出进行了修改，使其更加人性化。最佳值设置为默认值，不重要的参数从iput中排除。根据新输入重新编排了程序手册，并详细说明了程序系统的结构。输出也被修改为简单明了，适合一般用户。少

项目成果

H.Nakatsuji: "Ground and Excited States of Carboxyheme : a SAC/SAC-CI Study" Chem.Phys.Lett.250. 220-228 (1996)

H.Nakatsuji：“羧基血红素的基态和激发态：一项 SAC/SAC-CI 研究”Chem.Phys.Lett.250。

H.Nakatsuji: "Ground and excited states of hemoglobin CO and horseradish peroxidase CO : SAC/SAC-CI study" Journal of Physical Chemistry B. Vol.101. 3281-3289 (1997)

H.Nakatsuji：“血红蛋白 CO 和辣根过氧化物酶 CO 的基态和激发态：SAC/SAC-CI 研究”《物理化学杂志》B. 第 101 卷。

H.Nakatsuji: "Theoretical Study on the Thermal and Photochemical Isomerization Reactions of Dicyanoacetylene Complex of Platinum Pt(PH3)2(C4N2)" Journal of Physical Chemistry A. Vol.101. 973-980 (1997)

H.Nakatsuji：“铂 Pt(PH3)2(C4N2) 的二氰基乙炔配合物的热和光化学异构化反应的理论研究”《物理化学杂志》A. Vol.101。

M.Ehara: "Outer- and inner-valence ionization spectra of N2 and CO:SAC-CI (general-R) spectra compared with the full-CI one" Chemical Physics Letters. (in press).

M.Ehara：“N2 和 CO:SAC-CI（通用 R）光谱与全 CI 光谱的外价和内价电离光谱”《化学物理快报》。

M.Ehara, Y.Ohtsuka, and H.Nakatsuji: ""Ionization Spectra of XONO2(X=F,Cl, Br, I) Studied by the SAC-CI Method"" Chem.Phys.226. 113-123 (1998)

M.Ehara、Y.Ohtsuka 和 H.Nakatsuji：“通过 SAC-CI 方法研究的 XONO2(X=F,Cl, Br, I) 的电离光谱””Chem.Phys.226。