Software update: the ORCA program system, version 4.0

被引：6202
作者：
Neese, Frank [1 ]
机构：
[1] Max Planck Inst Chem Energiekonvers, Abt Mol Theorie & Spektroskopie, Mulheim, Germany
来源：
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2018年 / 8卷 / 01期
关键词：
ORBITAL COUPLED-CLUSTER; RELATIVISTIC BASIS-SETS; AUTOMATIC-GENERATION; HARTREE-FOCK; ENERGIES; SPECTROSCOPY; EFFICIENT; MOLECULES;
D O I：
10.1002/wcms.1327
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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 first article in 2012. (C) 2017 Wiley Periodicals, Inc.
引用
收藏
页数：6
相关论文
共 48 条
  • [1] n-electron valence state perturbation theory:: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
    Angeli, C
    Cimiraglia, R
    Malrieu, JP
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (20) : 9138 - 9153
  • [2] Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory
    Aravena, Daniel
    Atanasov, Mihail
    Neese, Frank
    [J]. INORGANIC CHEMISTRY, 2016, 55 (09) : 4457 - 4469
  • [3] Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides
    Aravena, Daniel
    Neese, Frank
    Pantazis, Dimitrios A.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (03) : 1148 - 1156
  • [4] First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
    Atanasov, Mihail
    Aravena, Daniel
    Suturina, Elizaveta
    Bill, Eckhard
    Maganas, Dimitrios
    Neese, Frank
    [J]. COORDINATION CHEMISTRY REVIEWS, 2015, 289 : 177 - 214
  • [5] A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions
    Atanasov, Mihail
    Ganyushin, Dmitry
    Sivalingam, Kantharuban
    Neese, Frank
    [J]. MOLECULAR ELECTRONIC STRUCTURES OF TRANSITION METAL COMPLEXES II, 2012, 143 : 149 - 220
  • [6] A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
    Bannwarth, Christoph
    Grimme, Stefan
    [J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1040 : 45 - 53
  • [7] Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study
    Bistoni, Giovanni
    Auer, Alexander A.
    Neese, Frank
    [J]. CHEMISTRY-A EUROPEAN JOURNAL, 2017, 23 (04) : 865 - 873
  • [8] A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method
    Demel, Ondrej
    Pittner, Jiri
    Neese, Frank
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (07) : 3104 - 3114
  • [9] Towards a pair natural orbital coupled cluster method for excited states
    Dutta, Achintya Kumar
    Neese, Frank
    Izsak, Robert
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (03)
  • [10] Dutta AK, 2017, J CHEM PHYS, V146, P11
12345