论文标题
相对论分子计算的狄拉克代码
The DIRAC code for relativistic molecular calculations
论文作者
论文摘要
DIRAC是一个自由分布的通用程序系统,用于在Hartree- fock,Kohn-Sham(包括范围分离理论),多元素自由度的自企业自我统一的,多段配置相互作用,多相互配置相互作用,互相关的集群群集和电子传播理论方面的1-,2和4组分相对论分子计算。在自洽场级别,基于四元代数的高度原始方案被实施用于处理空间和时间逆转对称性。 Dirac具有一个非常通用的模块,用于计算分子特性,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一步分析。它允许通过三种不同类别的越来越复杂的嵌入方法来包含环境效应:隐式溶剂化的极化连续模型,可显式的极化嵌入和冷冻密度嵌入模型。狄拉克(Dirac)是相对论分子计算的最早代码之一,并且仍然是其领域中的参考。
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.