Suchergebnisse - "Neese, Frank"

Software update: The ORCA program system—Version 5.0 von Neese, Frank

“… Version 5.0 of the ORCA quantum chemistry program suite was released in July 2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA …”
Volltext

The SHARK integral generation and digestion system von Neese, Frank

“… In this paper, the SHARK integral generation and digestion engine is described. In essence, SHARK is based on a reformulation of the popular McMurchie/Davidson …”
Volltext

Software update: the ORCA program system, version 4.0 von Neese, Frank

“… This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the …”
Volltext

The ORCA program system von Neese, Frank

“… ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, …”
Volltext

Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory von Neese, Frank

“… The zero-field splitting (ZFS) (expressed in terms of the D tensor) is the leading spin-Hamiltonian parameter for systems with a ground state spin S>12. To …”
Weitere Angaben

Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case study von Neese, Frank

“… This work reports the evaluation of several theoretical approaches to the zero-field splitting (ZFS) in transition metal complexes. The experimentally …”
Weitere Angaben

An efficient and near linear scaling pair natural orbital based local coupled cluster method von Riplinger, Christoph, Neese, Frank

“… In previous publications, it was shown that an efficient local coupled cluster method with single- and double excitations can be based on the concept of pair …”
Weitere Angaben

The ORCA quantum chemistry program package von Neese, Frank, Wennmohs, Frank, Becker, Ute, Riplinger, Christoph

“… In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the …”
Weitere Angaben

An overlap fitted chain of spheres exchange method von Izsák, Róbert, Neese, Frank

“… The "chain of spheres" (COS) algorithm, as part of the RIJCOSX SCF procedure, approximates the exchange term by performing analytic integration with respect to …”
Weitere Angaben

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry von Neese, Frank

Volltext

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme von Garcia‐Ratés, Miquel, Neese, Frank

“… The treatment of the solvation charges using Gaussian functions in the polarizable continuum model results in a smooth potential energy surface. These charges …”
Volltext

Comparison of many‐particle representations for selected‐CI I: A tree based approach von Chilkuri, Vijay Gopal, Neese, Frank

“… The full configuration interaction (FCI) method is only applicable to small molecules with few electrons in moderate size basis sets. One of the main …”
Volltext

An improved chain of spheres for exchange algorithm von Helmich-Paris, Benjamin, de Souza, Bernardo, Neese, Frank, Izsák, Róbert

“… In the present work, we describe a more accurate and efficient variant of the chain-of-spheres algorithm (COSX) for exchange matrix computations. Higher …”
Weitere Angaben

Chemical applications carried out by local pair natural orbital based coupled-cluster methods von Sparta, Manuel, Neese, Frank

“… The scope of this review is to provide a brief overview of the chemical applications carried out by local pair natural orbital coupled-electron pair and …”
Weitere Angaben

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory von Saitow, Masaaki, Neese, Frank

“… Exploiting locality in the electron correlation reduces the computational cost for solving the Coupled-Cluster (CC) equations. This is important for making CC …”
Weitere Angaben

Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations von Altun, Ahmet, Neese, Frank, Bistoni, Giovanni

“… The domain-based local pair natural orbital (PNO) coupled-cluster DLPNO-CCSD(T) method allows one to perform single point energy calculations for systems with …”
Weitere Angaben

Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective von Singh, Saurabh Kumar, Eng, Julien, Atanasov, Mihail, Neese, Frank

“… [Display omitted] •Ab-initio ligand field theory –a new perspective in ligand field paradigm.•Bridging quantum chemistry and ligand-field theory.•Experimental …”
Volltext

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory von Riplinger, Christoph, Pinski, Peter, Becker, Ute, Valeev, Edward F, Neese, Frank

“… Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient …”
Weitere Angaben

Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2) von Pinski, Peter, Neese, Frank

“… Building upon our previously published work [P. Pinski and F. Neese, J. Chem. Phys. 148, 031101 (2018)], we derive the formally complete analytical gradient …”
Weitere Angaben

All‐electron scalar relativistic basis sets for the elements Rb–Xe von Rolfes, Julian D., Neese, Frank, Pantazis, Dimitrios A.

“… Segmented all‐electron relativistically contracted (SARC) basis sets are presented for the elements 37Rb–54Xe, for use with the second‐order Douglas–Kroll–Hess …”
Volltext