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Subsections
6.17 MCKINLEY — A Program for Integral Second Derivatives
MCKINLEY computes the analytic second derivatives of the one and twoelectron
integrals with respect to the nuclear positions at the SCF and CASSCF level of theory.
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).
Note that MCKINLEY for a normal frequency calculations will automatically
start the MCLR module!
For all other methods a numerical procedure is automatically
invoked by MCKINLEY to compute the vibrational frequencies.
Keyword  Meaning

PERTurbation  Suboptions Geometry (for geometry optimizations) or Hessian (full Hessian)



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