Difference between revisions of "Turbomole/Description"

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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 Møller–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.
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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 Møller–Plesset theory, and explicitly correlated coupled cluster (CC) methods.

Latest revision as of 12:42, 25 August 2016

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 Møller–Plesset theory, and explicitly correlated coupled cluster (CC) methods.