dtmoore at email.unc.edu
Mon Sep 24 23:04:25 BST 2001
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I am hoping to get an update on the status of density
matrices/orbital coefficients from correlated methods (primarily MP2
and CCSD(T)) .. as I understand the situation, there is currently no
way to obtain them in MOLPRO. However, it seems like it should be
possible to compute the density matrix for CCSD(T) from the Brueckner
orbitals, which are available according to the the MOLPRO manual.
Unfortunately, when I try to access the record on the which the
Brueckner orbitals are stored from MATROP, I get an error message
saying that there is no such dump record. I get similar messages
when I try to use the SAVE command specifying the DENSITY option. If
anyone has any helpful hints I would be quite happy to hear them.
Also, a patch allowing the storage and manipulation of correlated
densities is eagerly awaited (at least by me). Thank you in advance
for your assistance.
University of North Carolina at Chapel Hill
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