Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory

Franzke, YJ; Middendorf, N; Weigend, F

Franzke, YJ (reprint author), Karlsruhe Inst Technol, Inst Phys Chem, Kaiserstr 12, D-76131 Karlsruhe, Germany.

JOURNAL OF CHEMICAL PHYSICS, 2018; 148 (10):

Abstract

We present an efficient algorithm for one- and two-component analytical energy gradients with respect to nuclear displacements in the exact two-compon......

Full Text Link