replicating G98 DFT energies with molpro2000.8
anthony.scott at anu.edu.au
anthony.scott at anu.edu.au
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,
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
_______________________________________________________
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