[molpro-user] How to compute MP2 natural orbitals?

[Werner Győrffy]

Dear Panwang,

This was unfortunately a bug in the version 2012.1. The current 
development version of Molpro already includes the fix for this problem. 
You can download and use the nightly built (unverified) version of 
Molpro, or you will have to wait until the next release is issued. Sorry 
for this.

Regards,

Werner.

On 07/23/2013 09:46 AM, Panwang Zhou wrote:
> Dear all,
> When I compute MP2 natural orbitals using the following input file, the
> job terminated after calculating the MP2 energy with the following error:
> !MP2 total energy                   -832.730515524867
>   Starting CP-QCISD iterations.     Author: G. Rauhut (1999)
>   insufficient memory available - require              937265877  have
>               196408585
>   the request was for real words
> I wonder to know that is it necessary to carry out CP-QCISD calculation
> to obtain the MP2 natural orbitals? Thanks.
> ***,PSB_11_S0;
> Memory,200,m
> gprint,orbitals
> Angstrom
> geometry={
> C, 0.845949,  3.155187,  -2.665817
> ........
> }
> wf,156,1,0;
> basis=tzvp;
> df-hf;
> put,molden,PSB11_HF.molden;
> {df-mp2;
> natorb,print=25,record=2140.2;}
> put,molden,PSB11_MP2.molden;
> ---
> ------------------------------------------------------------------------
>
> ==============================================
> Panwang Zhou
> State Key Laboratory of Molecular Reaction Dynamics
> Dalian Institute of Chemical Physics
> Chinese Academy of Sciences.
> Tel: 0411-84379195 Fax: 0411-84675584
> ===============================================
>
>
>
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