Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches

Piotr Piecuch; Stanislaw A. Kucharski; Karol Kowalski; Monika Musial

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Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches

机译：重归一化耦合群集方法的高效计算机实现：R-CCSD [T]，R-CCSD（T），CR-CCSD [T]和CR-CCSD（T）方法

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The recently proposed renormalized (R) and completely renormalized (CR)coupled-cluster (CC) methods of the CCSD[T] and CCSD(T) types have been implemented using recursively generated intermediates and fast matrix multiplication routines. The details of this implementation, including the complete set of equations that have been used in writing efficient computer codes, memory requirements, and typical CPU timings, are discussed. The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) computer codes and similar codes for the standard CC methods, including the LCCD, CCD, CCSD, CCSD[T], and CCSD(T) approaches, have been incorporated into the Gamess package. Information about the main features of this new set of CC programs is provided.

机译：最近提出的CCSD [T]和CCSD（T）类型的重归一化（R）和完全重归一化（CR）耦合群集（CC）方法已使用递归生成的中间体和快速矩阵乘法例程来实现。讨论了此实现的详细信息，包括用于编写有效的计算机代码，内存要求和典型CPU时序的完整方程组。 R-CCSD [T]，R-CCSD（T），CR-CCSD [T]和CR-CCSD（T）计算机代码以及用于标准CC方法的类似代码，包括LCCD，CCD，CCSD，CCSD [ T]和CCSD（T）方法已合并到“游戏”包中。提供了有关这套新的CC程序主要功能的信息。

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《Computer physics communications》 |2002年第2期|共26页
作者
Piotr Piecuch; Stanislaw A. Kucharski; Karol Kowalski; Monika Musial;
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正文语种 eng
中图分类计算机的应用;
关键词
coupled-cluster theory; renormalized coupled-cluster methods; noniterative coupled-cluster approaches; method of moments of coupled-cluster equations; electronic structure programs;

机译：耦合群理论;归一化耦合群方法;非迭代耦合群方法;耦合群方程的矩法;电子结构程序;

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1. Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches [J] . Piotr Piecuch, Stanislaw A. Kucharski, Karol Kowalski, Computer physics communications . 2002,第2期

机译：重归一化耦合群集方法的高效计算机实现：R-CCSD [T]，R-CCSD（T），CR-CCSD [T]和CR-CCSD（T）方法
2. Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods [J] . Jeffrey R.Gour, Piotr Piecuch The Journal of Chemical Physics . 2006,第23期

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4. Dealing with Chemical Reaction Pathways and Electronic Excitations in Molecular Systems via Renormalized and Active-Space Coupled-Cluster Methods [C] . Piotr Piecuch, MartaW?och, Jeffrey R. Gour, International Conference of Computational Methods in Sciences and Engineering . 2015

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Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches

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