[molpro-user] CCSD densities

Tim Wright Tim.Wright at nottingham.ac.uk
Mon Feb 16 10:12:59 GMT 2009

we are using ECP + valence basis sets in a series of calculations, and
would like to have a look at the CCSD density.  My reading of various
items I found (but my refer to earlier versions of the program) suggests
that this may only be possible for non-(frozen core) calculations, and
hence may NOT be possible when employing ECPs?  Any comments (either
way!) on what is possible would be gratefully received. Any advice also
in plotting these (with MOLDEN) would be useful - we seem to be getting
plots of the HF wavefunction that, at first (and indeed many) sight(s)
do not appear to match the wavefunction itself.

Many thanks in advance.


Timothy G. Wright
Professor of Physical and Theoretical Chemistry,
School of Chemistry,
University Park,
University of Nottingham,
+44 115 84 67076
Tim.Wright at nottingham.ac.uk

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