(fwd) [molpro-user] Natural Orbitals for UHF, MP2, and QCISD

H. -J. Werner werner at theochem.uni-stuttgart.de
Wed Mar 31 07:37:12 BST 2004

Dear Jun,
here is the answer:

1.) Using the current program (2002.6), you need to set
    option,cphf=1 for mp2 or qcisd:


    I just fixed this so that the cphf option is set automatically
    if a natorb directive is present. There will be a patch 
    2002.6.natorb.sh.gz available later today. For more details
    about the natorb directive, please see manual.

2.) There is a bug in generating the qcisd natural orbitals. This is
    also fixed in patch 2002.6.natorb.sh.gz

3.) To print uhf natural orbitals, use either




Note that UHF natural orbitals are not printed in closed-shell cases (i.e., if
they are identical to the spin-orbitals). Also note that uhf cannot be
used as reference for mp2, qcisd, ccsd or any other correlation method.

H.-J. Werner
----- Forwarded message from "Li, Jun" <Jun.Li at pnl.gov> -----

From: "Li, Jun" <Jun.Li at pnl.gov>
To: molpro-user at molpro.net
Subject: [molpro-user] Natural Orbitals for UHF, MP2, and QCISD
Date: Tue, 30 Mar 2004 20:00:52 -0800
Message-id: <7931A5BD58A7014F93A09EFC25866C650154AE02 at pnlmse27.pnl.gov>

Dear MOLPRO community,

I am interested in printing the natural orbitals (NO) from calculations
like UHF, MP2, and QCISD.  I played with several options, including the
following two, but cannot figure it out.  If any of you have experience
with this, could you please advise?  


Also I was trying to modify the UNO-CAS criteria (unomax=1.99;
unomin=0.01), but it seems there is no effect with these options.  Any
of your help would be greatly appreciated!

Best regards,

Jun Li


----- End forwarded message -----

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de

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