高精度的非相对论与完全相对论密度泛函理论计算方法和程序

介绍非相对论与完全相对论密度泛函理论计算方法和相应的计算程序（ＮＲ／Ｒ－ＤＦＴ）的结构和功能。本程序是目前用密度泛函理论方法计算完全相对论总能量能达到最高精度的程序。利用本程序可以高精度地计算含重元素体系的总能量、分子轨道能级、原子化能、键合能、偶极矩，分析化学键性质等。

APPROACH AND PROGRAM FOR NONRELATIVISTIC AND FULLY RELATIVISTIC DENSITY FUNCTIONAL THEORY CALCULATIONS WITH HIGH ACCURACY

A program named NR/R DFT for nonrelativistic and fully relativistic density functional theory calculations is presented.To our knowledge,up to now,this program is the only one which can be used to perform the fully relativistic density functional theory calculations to obtain molecular total energies with high accuracy,up to 8 effective digits,in an expenditure of moderate computational effort.The principle of the methods and the strategy to improve the calculation accuracy of molecular total energies are described.The structure and functions,as well as the contents of the input and output of the program are presented.The output of the program includes the molecular total energies,orbital levels and composition,atomization energies,bonding energies,dipole moments,etc.,as well as bonding characteristics,with high accuracy even for heavy element containing systems.