`RADIAL`,*method,,scale,
*

Specify the details of the radial quadrature scheme.
Four different radial schemes
are available, specified by *method* =
`EM`, `BECKE`, `AHLRICHS` or `LOG`, with the
latter being the default.

`EM` is the Euler-Maclaurin scheme
defined by C. W. Murray, N. C. Handy and G. J. Laming,
Mol. Phys. 78 (1993) 997. , for which the default value is 2,
is defined in equation (6) of the above as

(2) |

`LOG` is the scheme described by M. E. Mura and P. J. Knowles,
J. Chem. Phys. 104 (1996) 9848. It is based on the transformation

(3) |

`BECKE` is as defined by A. D. Becke, J. Chem. Phys. 88 (1988) 2547.
It is based on the transformation

`AHLRICHS` is the radial scheme defined by O. Treutler and R. Ahlrichs,
J. Chem. Phys. 102 (1995) 346.
It is based on the transformation their M4 mapping

(5) |

, , , are the degrees of quadrature (see equation (3) of Murray et al.), for hydrogen/helium, first row, second row, and other elements respectively.

`accr`

as given by the `THR` command
specifies a target accuracy; the number of radial points is
chosen according to a model, instead of using an explicit .
The stricter of , `accr`

is used, unless either
is zero, in which case it is ignored.

manual quickstart instguide update basis

molpro@molpro.net 2017-12-11