[molpro-user] LQCISD geometry optimisation

[Hans-Joachim Werner]

Dear Matt,
the job works without problems using my 2010.1. I doubt that you use this
version, since your input would not run with it (due to nosym in the
geometry block, which must now come before geometry).
Best regards
Joachim Werner
Am 24.11.2010 um 06:03 schrieb 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
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