Open-shell MP2

Peter Knowles P.J.Knowles at
Sun Aug 26 23:10:40 BST 2001

This isn't available in Molpro 2000.1, but will be in a future
version, at second order. The spin-restricted MP2 will use the
zero-order hamiltonian defined in

Peter J. Knowles, Jamie S. Andrews, Roger D. Amos, Nicholas C. Handy,
and John A. Pople. Restricted M\oller--Plesset theory for open shell
molecules. Chem. Phys. Letters, 186:130--136, 1991.  

At Fri, 24 Aug 2001 09:24:09 -0400,
Dave Moore wrote:
> Hash: SHA1
> Hello Molpro users,
> 	What input is required for an open-shell MP2 calculation (ROMP2)? 
> As far as I could tell from the manual, everything should proceed
> automatically after the ROHF calculation, since I don't want to
> change any occupation numbers.  However, when I write my input file
> with the following commands:
> basis=<>
> geometry={...}
> hf
> mp2
> The ROHF job finishes properly, but the MP2 program tries to run the
> calculation closed shell (at least that is what it says in the output
> file), and so it fails.  Is there a special command I need to tell
> the coupled-cluster program to run ROMP2 (i.e. like RCCSD(T))?  I
> couldn't find any documentation on this in the manual.  Thanks in
> advance for your help.
> Dave Moore
> Version: PGPfreeware 7.0.3 for non-commercial use <>
> iQA/AwUBO4ZVeF5cg+YcPBRAEQJ52gCfWaYPN221x4gmtkp/pDXwaECwDhIAmwbd
> iN0rhnMvdXIaGfTyxop6lvAC
> =4812

Prof. Peter J. Knowles              
Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK

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