TURBOMOLE: Today and Tomorrow

被引：63
|
作者：
Franzke, Yannick [1 ]
Holzer, Christof H. [2 ]
Andersen, Josefine H. [3 ]
Begusic, Tomislav [4 ]
Bruder, Florian [1 ]
Coriani, Sonia [3 ]
Della Sala, Fabio [5 ,6 ]
Fabiano, Eduardo [5 ,6 ]
Fedotov, Daniil A. [3 ,7 ]
Fuerst, Susanne [8 ]
Gillhuber, Sebastian [9 ]
Grotjahn, Robin [10 ]
Kaupp, Martin [8 ]
Kehry, Max [11 ]
Krstic, Marjan [12 ]
Mack, Fabian [11 ]
Majumdar, Sourav [10 ]
Nguyen, Brian D. [10 ]
Parker, Shane M. [13 ]
Pauly, Fabian
Pausch, Ansgar [11 ]
Perlt, Eva [14 ]
Phun, Gabriel S. [10 ]
Rajabi, Ahmadreza [10 ]
Rappoport, Dmitrij [10 ]
Samal, Bibek [15 ]
Schrader, Tim [14 ]
Sharma, Manas [14 ]
Tapavicza, Enrico
Tress, Robert S. [16 ]
Voora, Vamsee [15 ]
Wodynski, Artur [8 ]
Yu, Jason M. [10 ]
Zerulla, Benedikt [17 ]
Furche, Filipp [10 ]
Haettig, Christof [16 ]
Sierka, Marek [14 ]
Tew, David P. [18 ]
Weigend, Florian [1 ]
机构：
[1] Philipps Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany
[2] Karlsruhe Inst Technol KIT, Inst Theoret Solid State Phys, D-76131 Karlsruhe, Germany
[3] Tech Univ Denmark, Dept Chem, DTU Chem, DK-2800 Lyngby, Denmark
[4] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA
[5] Inst Microelect & Microsyst CNR IMM, I-73100 Lecce, Italy
[6] Ist Italiano Tecnol, Ctr Biomol Nanotechnol UNILE, I-73010 Arnesano, Italy
[7] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel
[8] Tech Univ Berlin, Inst Chem, Theoret Chem Quantenchem, Sekr C7, D-10623 Berlin, Germany
[9] Karlsruhe Inst Technol KIT, Inst Inorgan Chem, D-76131 Karlsruhe, Germany
[10] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
[11] Karlsruhe Inst Technol KIT, Inst Phys Chem, D-76131 Karlsruhe, Germany
[12] Karlsruhe Inst Technol KIT, Inst Theoret Solid State Phys, D-76131 Karlsruhe, Germany
[13] Case Western Reserve Univ, Dept Chem, Cleveland, OH 44106 USA
[14] Friedrich Schiller Univ Jena, Otto Schott Inst Mat Forsch, D-07743 Jena, Germany
[15] Tata Inst Fundamental Res, Dept Chem Sci, Mumbai 400005, Maharashtra, India
[16] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44801 Bochum, Germany
[17] Karlsruhe Inst Technol KIT, Inst Nanotechnol, D-76344 Eggenstein Leopoldshafen, Germany
[18] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England
来源：
JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2023年 / 19卷 / 20期
基金：
美国国家科学基金会;
关键词：
DENSITY-FUNCTIONAL-THEORY; AUXILIARY BASIS-SETS; PLESSET PERTURBATION-THEORY; SELF-CONSISTENT-FIELD; GAUSSIAN-BASIS SETS; MULTIPOLE-ACCELERATED RESOLUTION; MAGNETIC SHIELDING CONSTANTS; COUPLED-CLUSTER SINGLES; TIME-DEPENDENT APPROACH; LINEAR-RESPONSE THEORY;
D O I：
10.1021/acs.jctc.3c00347
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
TURBOMOLE is a highlyoptimized software suite for large-scalequantum-chemical and materials science simulations of molecules, clusters,extended systems, and periodic solids. TURBOMOLE uses Gaussian basissets and has been designed with robust and fast quantum-chemical applicationsin mind, ranging from homogeneous and heterogeneous catalysis to inorganicand organic chemistry and various types of spectroscopy, light-matterinteractions, and biochemistry. This Perspective briefly surveys TURBOMOLE'sfunctionality and highlights recent developments that have taken placebetween 2020 and 2023, comprising new electronic structure methodsfor molecules and solids, previously unavailable molecular properties,embedding, and molecular dynamics approaches. Select features underdevelopment are reviewed to illustrate the continuous growth of theprogram suite, including nuclear electronic orbital methods, Hartree-Fock-basedadiabatic connection models, simplified time-dependent density functionaltheory, relativistic effects and magnetic properties, and multiscalemodeling of optical properties.
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页码：6859 / 6890
页数：32
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