[molpro-user] Domain Merging in Molpro

Steven E. Wheeler swheele2 at chem.ucla.edu
Mon Mar 5 17:55:09 GMT 2007

I have a couple of questions for the list regarding domain merging for 
local correlation methods in Molpro [domain merging as in JCP 125, 
184110 (2006), to get smooth potential energy surfaces].

1) Is there documentation on the differences between:

Also, which of these is used in JCP 125, 184110 (2006) and related 
papers where domain merging was used, since the two approaches often 
yield different domains?

2) How do I control whether augmented (merged) domains or non-augmented 
domains are saved when I call
during a calculation for which I have requested domain merging?

Steven Wheeler

Steven E. Wheeler
Postdoctoral Scholar
Department of Chemistry and Biochemistry
University of California, Los Angeles
swheele2 at chem.ucla.edu

More information about the Molpro-user mailing list