[molpro-user] CCSD densities

[Tim Wright]

Hi,
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.

Tim


__________________________________________
Timothy G. Wright
Professor of Physical and Theoretical Chemistry,
School of Chemistry,
University Park,
University of Nottingham,
NG7 2RD
UK
+44 115 84 67076
Tim.Wright at nottingham.ac.uk
www.nottingham.ac.uk/~pczsocar  

This message has been checked for viruses but the contents of an attachment
may still contain software viruses, which could damage your computer system:
you are advised to perform your own checks. Email communications with the
University of Nottingham may be monitored as permitted by UK legislation.