MOLCAS manual:
Next: 8.29 mclr
Up: 8. Programs
Previous: 8.27 mbpt2
Subsections
8.28 mckinley (a.k.a. denali)
8.28.1 Description
This program calculates the second and first order derivatives used
for calculating second order derivatives of the energies with perturbation
dependent basis sets for SCF and CASSCF wavefunctions.
Vibronic frequencies are calculated by the MCLR program which MCKINLEY
will start automatically.
McKinley is written such that properties can be
computed for any kind of valence basis function that SEWARD will accept.
Note, that McKinley can't handle ECP type basis sets.
McKinley is able to compute the following integral derivatives:
 overlap integrals,
 kinetic energy integrals,
 nuclear attraction integrals,
 electron repulsion integrals,
 external electric field integrals,
McKinley employs
two different integration schemes
to generate the
one and twoelectron integral derivatives.
The nuclear attraction and electron repulsion
integrals are evaluated by a modified RysGauss quadrature [69].
All other integral
derivatives are evaluated with the HermiteGauss quadrature. The same
restriction of the valence basis sets applies as to SEWARD.
None of the integral 2nd derivatives are written to disk but rather combined
immediately with the corresponding matrix from the wavefunction. Integral
1st derivative information is preprocessed and written to disc for later
use in MCLR.
Note that MCKINLEY for frequency calculations normally automatically
starts the MCLR with a default input. To override this check the
keyword NOMClr.
At present the following limitations are built into McKinley:
Max number of unique basis functions: 
2000 
Max number of symmetry independent centers: 
500 
Highest angular momentum: 
15 
Highest symmetry point group: 
D_{2h} 
8.28.2 Dependencies
McKinley depends on the density, Fock matrices and Molecular orbitals generated by
SCF or RASSCF. In addition it needs the basis set
specification defined in SEWARD. These dependencies, however,
are totally transparent to the user.
8.28.3 Files
MCKINLEY will use the following input
files: RYSRW, ABDATA,RUNFILE
(for more information see ).
In addition to the standard output unit MCKINLEY will generate the following
files.
File  Contents

MCKINT  File with information needed by the MCLR response program.

8.28.4 Input
Below follows a description of the input to MCKINLEY.
The input for each module is preceded by its name like:
&MCKINLEY
Optional keywords
Keyword  Meaning

ONEOnly  Compile only the nuclear repulsion and oneelectron integrals
contribution. The default is to compute all contributions.

CUTOff  Threshold for ignoring contributions
follows on the next line. The default is 1.0D7. The prescreening
is based on the 2nd order density matrix and the radial
overlap contribution to the integral derivatives.

SHOWHessian  The Hessian contributions will be printed.

PERTurbation  This key word takes one of the arguments HESSian or GEOMetry on the following line.
HESSian makes MCKINLEY compute the full geometrical Hessian, which is
required for a subsequent calculation of the vibronic frequencies with the MCLR program.
GEOMetry calculates only those parts of the geometrical Hessian that correspond to symmetry
allowed displacements (could be used in a second order geometry optimization).
The default is to compute the Hessian for vibrational frequency calculations.
Note that in the case of numerical differentiation only symmetry allowed displacements
will be computed regardless of this keyword.

NOMClr  Request that this calculation is not followed by the execution of the MCLR module.

VERBose  The output will be a bit more verbose.

The following is an example of an input which will work for
almost all practical cases.
&MCKINLEY
Perturbation
Hessian
Next: 8.29 mclr
Up: 8. Programs
Previous: 8.27 mbpt2
