[molpro-user] MRCI natural orbitals

[Peter Knowles]

The following job calculates both individual and average state natural  
orbitals at the MRCI level (for a not very interesting example).
Peter

geometry={b;h,b,2.1}
rhf
{mcscf;state,3}
gprint,orbital
{mrci;state,3;dm,5000.2;natorb}
third=1/3
{matrop;
load,dm1,den,5000.2,state=1.1
load,dm2,den,5000.2,state=2.1
load,dm3,den,5000.2,state=3.1
add,densav,third,dm1,third,dm2,third,dm3
natorb,natav,densav
}

On 6 Apr 2009, at 13:16, Stephen Harrison wrote:

> Dear Molpro user list,
>
> Is it possible to get state-averaged MRCI natural orbitals from  
> Molpro? I
> have managed to get state averaged orbitals at CAS-SCF level, however
> molpro returns an error whenever I ask for more than 1 state at MRCI
> level, is this a memory issue? I also assume that MRCI uses natural
> orbitals by default?
>
> Thank you,
> Stephen Harrison
>
>
> -- 
> Stephen Harrison, Msci.
> stephen.harrison at ucl.ac.uk
> stephen at quantemol.com
>
> Department of Physics & Astronomy,
> University College London,
> Gower Street,
> London   WC1E 6BT, UK
>
> Work Tel: +44 (0)20 7679 (ext.3476)
> Mob: 07790 242 874
>
>
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html