Abstract
E-mail: yslee@kaist.eduReceived November 15, 2011, Accepted December 13, 2011We have implemented two-component spin-orbit relativistic effective core potential (SOREP) methods in anall-electron relativistic program DIRAC. This extends the capacity of the two-component SOREP method tomany ground and excited state calculations in a single program. As the test cases, geometries and energies ofthe small halogen molecules were studied. Several two-component methods are compared by using spin-orbitand scalar relativistic effective core potentials. For the I
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