[molpro-user] Question about density matrices and Slater-type functions

Mark Hutchison markahutch at gmail.com
Thu Jul 16 00:06:51 BST 2009

Several people I have talked to about my research have referred me to Molpro
because it has the capability of using Slater-type functions instead of
Gaussians and I have finally gained access to a computer with Molpro
installed.  Unfortunately, I have never used it before and have very little
time on the computer itself to be able to accustom myself to how it works.
If any of you have time to answer my questions, I would be very

*My research:* I am trying to calculate the charge density at the nucleus of
7Be, 7Be+, and 7Be++ in order to figure out relative decay constants for
these three ions.  I have already done this using SCF and DFT calculations
with NWChem and come up with some very interesting results.  I would now
like to compare my results with some more accurate methods just to verify
what I did before.

*My Questions:*

   - I understand that density matricies are available for MP2, MP3 (if all
   electrons are correlated), QCISD, QCISD(T), and CCSD (relaxed: if all
   electrons are correlated / unrelaxed: frozen core).  So, for example, if I
   wanted to find the density matrix for CCSD, would this code do the trick?

***,Be                        ! title

basis=Partridge3        ! select basis set

geomtyp=xyz             ! use xyz geometry
  1                             ! number of atoms
  Neutral beryllium       ! title
  Be 0 0 0                   ! xyz coords

set, charge=0             ! sets charge for entire sys

ccsd                          ! do CCSD calculation
core,0                        ! no frozen core
expec, relax, dm         ! save the density matrix


   - If I wanted to use Slater-type functions instead of a Gaussian basis
   set, do you use the SMILES module or is there something else that you do?
   - If so, how do I go about choosing which basis set to use?

I'm sorry to bother all of you with all of my questions.  Thank you to
everyone that has already helped me and thank you in advance to those who
are willing to give me a hand.

Mark Hutchison
undergraduate physics student
Brigham Young University
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