[molpro-user] LQCISD geometry optimisation

[Matt Addicoat]

Dear molpro-users,

I am trying to undertake a LQCISD geometry optimisation of NO3- using 
molpro 2010.1

The input below works for water, but for any larger molecule, where 
there are close and weak pairs, it fails:


  CPU TIME FOR ITERATIVE CP-LMP2:    4.78 SEC


  Time needed for computing effective density matrices:     10.9 sec.
  Pair conflict in ccys

  ERROR EXIT
  CURRENT STACK:      MAIN
-----

I can't find mention of this error anywhere. Any pointers would be 
appreciated.

Thanks,
Matt

Input:

memory,100,m
geomtyp=xyz
geometry={nosym;
3
g
O     0.0000000    0.0000000   -0.0672859
H     0.7572415    0.0000000    0.5340111
H    -0.7572415    0.0000000    0.5340111
}
basis=vdz
hf
{lqcisd,local=1}
optg