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

[Li Jun]

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    0.108829
}
basis=avtz
{hf;wf,9,1,1;}
{uccsd(t)-f12;}
---
 
Thanks
 
Jun Li
UNM
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