Fitting parameters of a function

Jochen Küpper jochen at unc.edu
Fri Jul 19 16:48:57 BST 2002


On Thu, 18 Jul 2002 16:44:10 +0200 Volker Typke wrote:

Volker> how can I achieve to optimize a single parameter in a function
Volker> which is used to define the geometry, e.g. of the form (with
Volker> geometry type xyz)

Volker> x  y  a*cos(b+c)

Volker> Is it possible to optimize just a while keeping b and c fixed ?

What's about soemthing like
,----
| ...
| optg
| active,a
| ...
`----

Greetings,
Jochen
-- 
University of North Carolina                       phone: +1-919-962-4403
Department of Chemistry                            phone: +1-919-962-1579
Venable Hall CB#3290 (Kenan C148)                    fax: +1-919-843-6041
Chapel Hill, NC 27599, USA                            GnuPG key: 44BCCD8E




More information about the Molpro-user mailing list