[molpro-user] Triplet state calculations

Alan Chien alandc at umich.edu
Mon Feb 17 20:40:46 GMT 2014

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

Thanks for any help
Alan Chien
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