[molpro-user] Triplet state calculations
kipeters at wsu.edu
Tue Feb 18 16:01:43 GMT 2014
works fine for me with my version. Perhaps you could post the failing output to the list?
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.
> O 0.3055720076 1.5171722167 -0.0002576327
> H 1.2948983799 1.4743170340 0.0001818921
> H 0.0162065756 0.5701892449 0.0094546691
> 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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> Molpro-user at molpro.net
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