Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

被引：97

作者：

Coriani, Sonia ^{[1
,3
]}

Fransson, Thomas ^{[2
]}

Christiansen, Ove ^{[3
]}

Norman, Patrick ^{[2
]}

机构：

[1] Univ Trieste, Dipartimento Sci Chim & Farmaceut, I-34127 Trieste, Italy

[2] Linkoping Univ, Dept Phys Chem & Biol, SE-58183 Linkoping, Sweden

[3] Aarhus Univ, Dept Chem, DK-8000 Aarhus, Denmark

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2012年 / 8卷 / 05期

基金：

瑞典研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; GAUSSIAN-BASIS SETS; FREQUENCY-DEPENDENT POLARIZABILITIES; POLARIZATION PROPAGATOR CALCULATIONS; CORRELATED MOLECULAR CALCULATIONS; SELF-CONSISTENT-FIELD; EXCITATION-ENERGIES; DYNAMIC POLARIZABILITIES; DISPERSION COEFFICIENTS; DIPOLE POLARIZABILITIES;

D O I：

10.1021/ct200919e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present an implementation of the damped coupled-cluster linear response function based on an asymmetric Lanczos chain algorithm for the hierarchy of coupled-cluster approximations CCS (coupled-cluster singles), CC2 (coupled. cluster singles and approximate doubles), and CCSD (coupled-cluster singles and doubles). Triple corrections to the excitation energies can be included via the CCSDR(3) (coupled-cluster singles and doubles with noniterative-triples-corrected excitation energies) approximation. The performance and some of the potentialities of the approach are investigated in calculations of the visible/ultraviolet absorption spectrum and the dispersion of the real polarizability in near-resonant regions of pyrimidine, the near-edge absorption fine structure (NEXAFS) of ammonia, and the direct determination of the C-6 dipole-dipole dispersion coefficient of the benzene dimer.

引用

页码：1616 / 1628

页数：13

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