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3.20 MCKINLEY -- A Program for Integral Second Derivatives

MCKINLEY computes the second derivatives of the one- and two-electron integrals with respect to the nuclear positions. The differentiated integrals can be used by program MCLR to performs response calculations on single and multiconfigurational SCF wave functions. One of the basic uses of MCKINLEY and MCLR is to compute analytical hessians (vibrational frequencies, IR intensities, etc).



(C) Lund University, 2000

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