[molpro-user] symmetry in UCCSD(T)-F12

[Kirk Peterson]

Dear Jun,

in your wf card you specify symmetry 1, so without symmetry you correctly get the doublet-Pi state of OH.  With symmetry
turned on you of course need to specify symmetry 2 to obtain the same state. 

best,

Kirk


On Nov 11, 2011, at 12:23 PM, Li Jun wrote:

> Dear Molpro users,
> 
>      I found that total energy results are different for OH single point energy
> with symmetry auto  : F12B : -75.51574712
> or without symmetry  : F12B : -75.66562152
> in UCCSD(T)-F12 calculations of Version 2010.1 molpro. 
> Interestingly, it gave the same results for CO system.
>  
>     I note that  setting SYMMETRY, AUTO works fine in  page 233, molpro 2010 manual. So it is a bug here? 
>  
> The input is like:
>  
>  ***, ho
> memory,150,M
> geomtyp=XYZ
> symmetry,nosym    /  or symmetry, auto
> angstrom
> geometry={
> 2
> cartesian
> H  0.000000    0.000000   -0.870632
> O  0.000000    0.000000  &nbs p; 0.108829
> }
> basis=avtz
> {hf;wf,9,1,1;}
> {uccsd(t)-f12;}
> ---
>  
> Thanks
>  
> Jun Li
> UNM
> 
> 
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