[molpro-user] Triplet state calculations

[Kirk Peterson]

Dear Alan,

works fine for me with my version.  Perhaps you could post the failing output to the list?

regards,

-Kirk

On Feb 17, 2014, at 12:40 PM, Alan Chien <alandc at umich.edu> wrote:

> Hello all,
> 
> I'm trying to figure out how to triplet state calculations single point energy calculations.
> 
> It seems that all i have to do is set spin to 2. But all of my runs quit soon after it enters the rmp2 portion of the calculation. 
> 
> Does anything in my input look wrong to anyone?
> 
> 
>    ***,H2O Geom Opt.
>    geometry={
>    O        0.3055720076      1.5171722167     -0.0002576327
>    H        1.2948983799      1.4743170340      0.0001818921
>    H        0.0162065756      0.5701892449      0.0094546691
>    }
>    basis=VTZ
>    SET,SPIN=2
>    hf
>    rmp2
> 
> Or does this input work for anyone else? Maybe its my installation that's incorrect?
> 
> Thanks for any help
> Alan Chien
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