Saue Trond, Bast Radovan, Gomes André Severo Pereira, Jensen Hans Jørgen Aa, Visscher Lucas, Aucar Ignacio Agustín, Di Remigio Roberto, Dyall Kenneth G, Eliav Ephraim, Fasshauer Elke, Fleig Timo, Halbert Loïc, Hedegård Erik Donovan, Helmich-Paris Benjamin, Iliaš Miroslav, Jacob Christoph R, Knecht Stefan, Laerdahl Jon K, Vidal Marta L, Nayak Malaya K, Olejniczak Małgorzata, Olsen Jógvan Magnus Haugaard, Pernpointner Markus, Senjean Bruno, Shee Avijit, Sunaga Ayaki, van Stralen Joost N P
Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS-Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
Department of Information Technology, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
J Chem Phys. 2020 May 29;152(20):204104. doi: 10.1063/5.0004844.
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree-Fock, Kohn-Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, electron propagator, and various flavors of coupled cluster theory. At the self-consistent-field level, a highly original scheme, based on quaternion algebra, is implemented for the treatment of both spatial and time reversal symmetry. DIRAC features a very general module for the calculation of molecular properties that to a large extent may be defined by the user and further analyzed through a powerful visualization module. It allows for the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding model, and the frozen density embedding model.
DIRAC是一个免费分发的通用程序系统，用于在Hartree-Fock、Kohn-Sham（包括范围分离理论）、多组态自洽场、多参考组态相互作用、电子传播子以及各种耦合簇理论水平上进行单组分、双组分和四组分相对论分子计算。在自洽场水平上，基于四元数代数实现了一种高度原创的方案，用于处理空间和时间反演对称性。DIRAC具有一个非常通用的模块，用于计算分子性质，在很大程度上可以由用户定义，并通过一个强大的可视化模块进行进一步分析。它允许通过三类日益复杂的嵌入方法纳入环境效应：隐式溶剂化可极化连续介质模型、显式可极化嵌入模型和冻结密度嵌入模型。
