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

[H. -J. Werner]

Dear Jun,
here is the answer:

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

    mp2;natorb,9000.2,5;option,cphf=1

    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

    gprint,orbitals=1
    uhf

or

    uhf
    print,1

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?  

dm,9000.2;natorb,9000.2,print=5;
matrop;load,den,den,5000.2;natorb,orbs,den; 

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