Parallel computation of coupled-cluster hyperpolarizabilities

Hammond, Jeff R.; Kowalski, Karol

doi:doi:10.1063/1.3134744

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A study of cumulant approximations to n-electron valence multireference perturbation theory

We investigate the possibility of reducing the complexity of multireference perturbation theory through cumulant based approximations to the high-order density matrices that appear in such theories. Our test cases show that while the cumulant approximated forms are degraded in accuracy relative to the parent theory and exhibit intruder state problems that must be carefully handled, they may provide a route to a simple estimation of dynamic correlation when the parent perturbation theory is infe...

Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn₁₂O₁₂ acetate as a test case

Magnetic anisotropy is the capability of a system in a triplet or higher spin state to store magnetic information. Although the source of the magnetic anisotropy is the zero-field splitting of the ground state of the system, there is a difference between these two quantities that has to be fully rationalized before one makes comparisons. This is especially important for small spins such as triplets, where the magnetic anisotropy energy is only half of the zero-field splitting. Density functiona...

Static hyperpolarizabilities of molecules (water, acetonitrile, chloroform, and para-nitroaniline) are calculated with large basis sets using coupled-cluster response theory and compared to four common density functional theory methods. These results reveal which methods and basis sets are appropriate for nonlinear optical studies for different types of molecules and provide a means for estimating errors from the quantum chemical approximation when including vibrational contributions or solvent effects at the QM/MM level. The largest calculation reported, which was for 72 electrons in 812 functions at C_2v symmetry, took only a few hours on 256 nodes demonstrating that even larger calculations are quite feasible using modern supercomputers.

Article Outline

INTRODUCTION
THEORY AND COMPUTATIONAL DETAILS
RESULTS
1. Water
2. Acetonitrile
3. Chloroform
4. para -nitroaniline
CONCLUSIONS

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KEYWORDS and PACS

Keywords

coupled cluster calculations, density functional theory, molecular configurations, nonlinear optics, organic compounds, parallel processing, physics computing, polarisability, solvent effects, vibrational states, water

PACS

31.15.bw

Coupled-cluster theory
31.15.E-

Density-functional theory
33.20.Tp

Vibrational analysis
33.15.Kr

Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
33.70.Jg

Line and band widths, shapes, and shifts
33.15.Mt

Rotation, vibration, and vibration-rotation constants

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http://link.aip.org/link/doi/10.1063/1.3134744

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0021-9606 (print)

1089-7690 (online)

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American Institute of Physics

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