A four-index transformation in Dirac's four-component relativistic theory
A four-index transformation in Dirac's four-component relativistic theory
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DOI：
10.1016/j.cplett.2004.02.030
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发表时间：
2004-04-11
影响因子：
2.8
通讯作者：
Hirao, K
中科院分区：
文献类型：
--
作者：
Abe, M;Yanai, T;Hirao, K
REL4D 程序中实现了基于 Dirac-Hartree-Fock (DHF) 方法产生的四分量旋量的高效积分变换程序。通过采用广义收缩球谐高斯型旋量，小分量基函数几乎是解耦标量自旋轨道基展开的一半。利用这一优势来提高积分变换的效率。目前的积分转换程序比MOLFDIR和DIRAC的先驱程序快4-8倍。作为说明性示例，CCSD 和 CCSD(T) 方法成功应用于氢化铊的基态。 (C) 2004 年由 Elsevier B.V. 出版
An efficient integral transformation program based on the four-component spinors resulting from the Dirac-Hartree-Fock (DHF) method is implemented in the REL4D program. By adopting generally contracted spherical harmonic Gaussian-type spinors, the small-component basis functions are almost half as many as the basis expansion with the decoupled scalar spin orbitals. This advantage is exploited to enhance the efficiency in the integral transformation. The present integral transformation program is 4-8 times faster than the pioneering programs of MOLFDIR and DIRAC. As an illustrative example, the CCSD and CCSD(T) methods are successfully applied to the ground state of thallium hydride. (C) 2004 Published by Elsevier B.V.