相对论分子计算程序DIRAC
The DIRAC code for relativistic molecular calculations
摘要：
DIRAC是一个自由分布的通用程序系统，可用于Hartree-Fock，Kohn-Sham（包括射程分离理论）、多组态自洽场、多参考组态相互作用、耦合团簇和电子传播子理论水平上的单组分、双组分和四组分相对论分子计算。在自洽场的水平上，一个非常原始的计划，四元数代数的基础上，实现了空间和时间反演对称性的治疗。DIRAC具有用于计算分子性质的非常通用的模块，在很大程度上可以由用户定义，并通过强大的可视化模块进行进一步分析。它允许通过三种不同类别的日益复杂的嵌入方法包括环境影响：隐式溶剂化极化连续模型，显式极化嵌入和冻结密度嵌入模型。DIRAC是最早的相对论分子计算代码之一，至今仍是该领域的参考。
英文摘要：
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, coupled cluster and electron propagator 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 the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding, and frozen density embedding models. DIRAC was one of the earliest codes for relativistic molecular calculations and remains a reference in its field.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
