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Spin-component Scaled MP 2 Calculations

Spin-component scaled MP2 (SCS-MP2) calculations (see S. Grimme, J. Chem. Phys. 118, 9095 (2003)) can be carried out for energies, geometries, first-order and second-order properties by specifying SPIN_SCALING=ON in addition to CALC=MP2.

Note that all SCS-MP2 calculations have to be carried out so far using REF=UHF.

Examples

Spin-component scaled MP2 calculations of energies?

Spin-component scaled MP2 geometry optimizations?

Spin-component scaled MP2 calculations of NMR chemical shifts?

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CFOUR is partially supported by the U.S. National Science Foundation.