[molpro-user] Triplet state calculations

binjiang.nju binjiang.nju at gmail.com
Tue Feb 18 16:02:15 GMT 2014

Alan Chien,

It seems to me that the problem is in the rmp2 command. Can you change it to a uccsd(t) and see what will happen?
In addition, I usually use wf,nelec,symm,spin for calculations, for example, it is wf,10,1,2 for the H2O( 3^A_1) triplet state.
Hope this helps.

Best, Bin.

Bin Jiang 
Department of Chemistry and Chemical Biology 
University of New Mexico 
Albuquerque, NM, 87106 
binjiang.nju at gmail.com

From: Alan Chien
Date: 2014-02-17 13:40
To: molpro-user at molpro.net
Subject: [molpro-user] Triplet state calculations
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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