replicating G98 DFT energies with molpro2000.8

anthony.scott at anthony.scott at
Thu Mar 7 01:43:17 GMT 2002

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,

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,				

E-mail: 	Anthony.Scott at

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