Direct relativistic MP2: properties of ground state CuF, AgF and AuF
- Cite this article as:
- Laerdahl, J., Saue, T. & Faegri Jr., K. Theor Chem Acta (1997) 97: 177. doi:10.1007/s002140050251
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A computer program for the calculation of the MP2 energy correction for a Kramers-restricted Dirac-Hartree-Fock four component wave-function is presented. In the spirit of the integral-driven direct SCF scheme the algorithm has been developed as direct MP2, calculating integrals as they are needed and avoiding the integral storage bottle-neck of conventional MP2. Relativistic MP2 is applied to ground state (1Σ+) CuF, AgF and AuF.