State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve
State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve
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DOI：
10.1063/1.1783212
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发表时间：
2004-10-01
影响因子：
4.4
通讯作者：
Gauss, J
中科院分区：
文献类型：
--
作者：
Chan, GKL;Kállay, M;Gauss, J
我们用密度矩阵重整化群（DMRG）和单参考和多参考耦合团簇（CC）理论研究了氮的结合曲线。我们的DMRG计算使用多达4000个状态，我们的单参考CC计算包括多达全连接的六元激发。使用DMRG，我们计算的全电子基准氮结合曲线，在极化，价双zeta水平（28个基函数），估计精度为0.03 mE（h）。我们还评估了更近似的DMRG和CC理论在氮曲线上的性能。我们提供了一个分析的相对优势和优点的DMRG和CC理论在不同的相关条件下。(C)2004年，美国物理学会。
We study the nitrogen binding curve with the density matrix renormalization group (DMRG) and single-reference and multireference coupled cluster (CC) theory. Our DMRG calculations use up to 4000 states and our single-reference CC calculations include up to full connected hextuple excitations. Using the DMRG, we compute an all-electron benchmark nitrogen binding curve, at the polarized, valence double-zeta level (28 basis functions), with an estimated accuracy of 0.03 mE(h). We also assess the performance of more approximate DMRG and CC theories across the nitrogen curve. We provide an analysis of the relative strengths and merits of the DMRG and CC theory under different correlation conditions. (C) 2004 American Institute of Physics.