Software update: The ORCA program system-Version 5.0

被引：3189

作者：

Neese, Frank ^{[1
]}

机构：

[1] Max Planck Inst Kohlenforsch, Kaiser Wilhelm Pl 1, D-45470 Mulheim, Germany

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2022年 / 12卷 / 05期

关键词：

density functional theory; electron correlation; QM; MM; quantum chemistry; theoretical spectroscopy; X-RAY-ABSORPTION; ORBITAL COUPLED-CLUSTER; GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; HYBRID DENSITY FUNCTIONALS; ZETA-VALENCE QUALITY; LIGAND-FIELD THEORY; FITTING BASIS-SETS; CONFIGURATION-INTERACTION; OPEN-SHELL;

D O I：

10.1002/wcms.1606

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 and features (1) highly improved performance, (2) increased numerical robustness, (3) a host of new functionality, and (4) greatly improved user friendliness. The article describes the most salient features of the program. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Data Science > Computer Algorithms and Programming Software > Quantum Chemistry

引用

页数：15

共 145 条

[81] Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory [J].

Liakos, Dimitrios G. ;

Sparta, Manuel ;

Kesharwani, Manoj K. ;

Martin, Jan M. L. ;

Neese, Frank .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (04) :1525-1539

[82] Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods [J].

Liakos, Dimitrios G. ;

Neese, Frank .

JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (19) :4801-4816

[83]

Libint VE., LIB EVALUATION MOL I

[84] London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study [J].

Lu, Qing ;

Neese, Frank ;

Bistoni, Giovanni .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (22) :11569-11577

[85]

MacKerel A., 1998, ENCY COMPUTATIONAL C, V1, P271

[86] Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V(IV)/V(III) complexes [J].

Maganas, Dimitrios ;

Kowalska, Joanna K. ;

Van Stappen, Casey ;

DeBeer, Serena ;

Neese, Frank .

JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (11)

[87] Comparison of multireference ab initio wavefunction methodologies for X- ray absorption edges: A case study on [Fe(II/III)Cl4]2-/1- molecules [J].

Maganas, Dimitrios ;

Kowalska, Joanna K. ;

Nooijen, Marcel ;

DeBeer, Serena ;

Neese, Frank .

JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (10)

[88] Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems [J].

Maganas, Dimitrios ;

DeBeer, Serena ;

Neese, Frank .

JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 122 (05) :1215-1227

[89] A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry [J].

Maganas, Dimitrios ;

Trunschke, Annette ;

Schloegl, Robert ;

Neese, Frank .

FARADAY DISCUSSIONS, 2016, 188 :181-197

[90] Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids [J].

Maganas, Dimitrios ;

DeBeer, Serena ;

Neese, Frank .

INORGANIC CHEMISTRY, 2014, 53 (13) :6374-6385

← 4 5 6 7 8 9 10 11 12 13 →