[molpro-user] (no subject)

[Peter Knowles]

The problem is that CCSD(T) needs Hartree-Fock orbitals in order to do the perturbative (T) correction, whereas you are using natural orbitals from the MCSCF. You can get a clue that this is the problem by reading the .log file. The simple solution is to omit the mcscf calculation.
Peter
On 12 Jul 2012, at 21:53, Hoffman, Gerald wrote:

> I'm attempting to do something very simple:  Optimize Cl2 at the level of CCSD(T).  I'm using the optg command.  The output for the optg step is not informative:
>  
>  PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner
> 
>  BFGS update of hessian
>  *** Long output written to logfile /home/ghoffman/xecl2/cl2pb1opts1.log ***
> 
>  Geometry optimization using default procedure for command CCSD(T)
>  Geometry written to block  1 of record 700
>  Starting numerical gradient for CCSD(T)
>  ERROR EXIT
>  CURRENT STACK:      MAIN
> Any suggestions?  Input file follows below.
>  
> Gerald J. Hoffman
> Assistant Professor of Chemistry
> Edinboro University of Pennsylvania
> 230 Scotland Road
> Edinboro, PA 16444
>  
> 814-732-2813
>  
> ghoffman at edinboro.edu
>  
> ***,Cl2 (siglet ground state)
> memory,500,M
> symmetry, x,y,z;
> geometry={
> angstrom
> Cl1
> Cl2,Cl1,rad
> }
> rad=1.8
> basis
> s,Cl,105819.0,15872.00,3619.650,1030.800,339.9080,124.5380,124.5380,49.51350,20.80560,6.583460,2.564680;0.559763,0.183273,0.048300,0.0127300;
> c,1.6,0.000738,0.005718,0.029495,0.117286,0.362949,0.584149;
> c,7.9,0.134177,0.624250,0.291756;
> c,10.10,1.00;
> c,11.11,1.00;
> c,12.12,1.00;
> c,13.13,1.00;
> c,14.14,1.00;
> c,15.15,1.00;
> p,Cl,589.776,139.8490,45.14130,16.87330,6.741100,6.741100,2.771520,1.023870,0.381368,0.109437,0.048300,0.0213200;
> c,1.5,0.002391,0.018504,0.081377,0.221552,0.772569;
> c,6.7,-1.572244,0.992389;
> c,8.8,1.00;
> c,9.9,1.00;
> c,10.10,1.00;
> c,11.11,1.00;
> c,12.12,1.00;
> d,Cl,3.000,0.7500,0.1875;
> c,1.1,1.00;
> c,2.2,1.00;
> c,3.3,1.00;
> f,Cl,0.70000;
> c,1.1,1.00
> end
> int
> {hf;wf,34,1,0}
> {multi;
> occ,5,2,2,0,5,2,2,0;
> closed,3,0,0,0,3,0,0,0;
> wf,34,1,0;}
> 
> {ccsd(t);wf,34,1,0;orbital,ignore_error}
> 
> optg
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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