Abstract.
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.
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Received: 15 December 1996 / Accepted: 2 April 1997
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Laerdahl, J., Saue, T. & Faegri Jr., K. Direct relativistic MP2: properties of ground state CuF, AgF and AuF. Theor Chem Acta 97, 177–184 (1997). https://doi.org/10.1007/s002140050251
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DOI: https://doi.org/10.1007/s002140050251