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27.3 Spin-component scaled MP2 (SCS-MP2)

The spin-component scaled MP2 energy as proposed by Grimme (J. Chem. Phys. 118, 9095 (2003)) is printed automatically using the default scaling factors (1.2 for antiparallel spin, 1/3 for parallel spin). These factors can be modified using the options SCSFACS and SCSFACT, respectively, i.e.

MP2, SCSFACS=facs, SCSFACT=fact

The SCS-MP2 total energy is stored in the variable EMP2_SCS. Gradients can be computed for SCS-MP2 by setting the option SCSGRD=1. This only operational for density fitted MP2, i.e. using

DF-MP2,[DF_BASIS=fitbasis],SCSGRD=1,[ SCSFACS=facs], [SCSFACT=fact]

followed by FORCES or OPTG. In the latter case, the geometry is optimized using the SCS-MP2 energy.



molpro@molpro.net
Oct 10, 2007