[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
TURBOMOLE: Today and tomorrow
TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …
materials science simulations of molecules, clusters, extended systems, and periodic solids …
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …
proposed to efficiently compute structures and interaction energies in large chemical …
Is it possible to obtain coupled cluster quality energies at near density functional theory cost? Domain-based local pair natural orbital coupled cluster vs modern …
The recently developed domain-based local pair natural orbital coupled cluster theory with
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …
Theory and practice of modeling van der Waals interactions in electronic-structure calculations
The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
Random-phase approximation methods
Random-phase approximation (RPA) methods are rapidly emerging as cost-effective
validation tools for semilocal density functional computations. We present the theoretical …
validation tools for semilocal density functional computations. We present the theoretical …
NMR Coupling Constants Based on the Bethe–Salpeter Equation in the GW Approximation
We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si
The random phase approximation (RPA) to the correlation energy is among the most
promising methods to obtain accurate correlation energy differences from diagrammatic …
promising methods to obtain accurate correlation energy differences from diagrammatic …
Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
The strongly constrained and appropriately normed (SCAN) semilocal density functional [J.
Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115, 036402 (2015) PRLTAO 0031 …
Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115, 036402 (2015) PRLTAO 0031 …