replicating G98 DFT energies with molpro2000.8

[Peter Knowles]

Tony,

I could not offer any comment on what might be produced by the other
program you mention, but here is how to coerce Molpro into (almost)
abandoning its adaptive quadrature and giving you a direct product of
a radial grid and the L=29 Lebedev: 

geometry={ne}
rhf

mr=2 scale=1 n0=75 n1=75 n2=75 n3=75
l0=29 l1=29 l2=29 l3=29

grid;
radial,em,mr,scale,n0,n1,n2,n3
angular,lebedev,0,0
lmin,l0,l1,l2,l3
lmax,l0,l1,l2,l3
print,grid=1

dft;

You will find that the outermost radial points get thrown away
completely, but otherwise you should get what you ask for.

Good luck!
Peter

At Thu, 7 Mar 2002 12:43:17 +1100,
anthony scott wrote:
> 
> 
> 
> Can someone suggest how I can replicate the grids in G98 with Molpro?
> 
> For instance the default grid in G98 is a pruned 75 radial/302 angular
> grid.  I suspect that the 'method' for radial integration will be the
> 'EM", while the method for angular integration will be 'legendre'.  Past
> that I am a bit lost.
> 
> Any help would be good,
> 
> thanks in advance,
> 
> tony
> _______________________________________________________
> Dr. Anthony P. Scott,
> Computational Quantum Chemistry Gp,	Office Ph.: 	61-2-6125-3573
> Research School of Chemistry,		Dept. Ph.:  	61-2-6125-3637
> Australian National University,			Fax: 			61-2-6125-0750
> Canberra, ACT 0200,				
> AUSTRALIA.
> 
> E-mail: 	Anthony.Scott at anu.edu.au
> _______________________________________________________
> 

--
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/