关键词: 密度泛函理论, 相对论效应, 解析能量梯度, 计算程序

Abstract: The function to perform approximate relativistic density functional calculations with the method proposed has been incorporated into the nonrelativistic density functional calculation program written by our group previously. The functions to generate symmetrical group orbitals by our new method and to implement the evaluation of analytical energy gradients as well as its use in automatic geometry optimization are also incorporated. The numerical quadrature scheme has also been improved. The parallel algorithm has been implemented in the program under MPICH scheme. The extended program satisfies generally the requirement of quantum chemistry calculations for various systems, especially for systems containing heavy elements. The feature, structure and functions of the program are briefly described.

Key words: density functional theory, relativistic effect, analytical energy gradient, computational program