Default Grid

Peter Knowles P.J.Knowles at
Wed Aug 7 22:43:58 BST 2002

At Wed,  7 Aug 2002 12:37:38 -0500,
Scott Yockel wrote:
> What is the default numerical integration grid size using DFT on Molpro2000.1??
This is difficult to give a straight answer to, since the grid is
generated by an adaptive algorithm that aims to integrate a model
integrand correct to a target accuracy. The accuracy can be specified
on the THR subcommand of GRID, and the default is 10^{-5}. There is a
further complication in that the adaptive stuff is by no means optimal
and the actual accuracy obtained might not be this number
> I have trying using the PRINT,GRID=2 and just get an illegal print card error.  
> Do I not have this right??  It is exactly as in the manual, right???
Yes, that's right:


Prof. Peter J. Knowles              
Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK

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