Cusp conditions for natural functions

• The Kato electron-nucleus ( Coulomb) and electron-electron ( correlation} cusp conditions are shown to be satisfied by the natural p-particle functions for atomic states. In particular, a necessary anti sufficient condition that a wave function satisfy the Coulomb cusp constraint is that ita occupied natural spin orbitals do. Similarly a wave function will satisfy the correlation cusp constraint if and only if its occupied natural spin geminals are 60 constrained. These may be exploited in the construction OF variational wave functions.

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NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

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