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

[Panwang Zhou]

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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