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Turbomole
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DOI：10.1002/wcms.1162.png)
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摘要
En 中文
Turbomole is a highly optimized software package for large-scale quantum chemical simulations of molecules, clusters, and periodic solids. Turbomole uses Gaussian basis sets and specializes on predictive electronic structure methods with excellent cost to performance characteristics, such as (time-dependent) density functional theory (TDDFT), second-order MOller-Plesset theory, and explicitly correlated coupled cluster (CC) methods. These methods are combined with ultraefficient and numerically stable algorithms such as integral-direct and Laplace transform methods, resolution-of-the-identity, pair natural orbitals, fast multipole, and low-order scaling techniques. Apart from energies and structures, a variety of optical, electric, and magnetic properties are accessible from analytical energy derivatives for electronic ground and excited states. Recent additions include post-Kohn-Sham calculations within the random phase approximation, periodic calculations, spin-orbit couplings, explicitly correlated CC singles doubles and perturbative triples methods, CC singles doubles excitation energies, and nonadiabatic molecular dynamics simulations using TDDFT. A dedicated graphical user interface and a user support network are also available. (C) 2013 John Wiley & Sons, Ltd.
Keyword:
COUPLED-CLUSTER SINGLES
EXCITED-STATES
BASIS-SETS
RESOLUTION
GRADIENTS
BENCHMARKING
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