[molpro-user] Triplet state calculations

Chen Jun chenjnju at gmail.com
Wed Feb 19 05:52:57 GMT 2014

Hi Alan


I calculated with your input file and got no error information. Maybe your
installation is not complete.


Reference energy                     -75.820892048803

Correlation energy                    -0.221694459436

!RMP2 STATE 1.1 Energy               -76.042586508238


From: molpro-user-bounces at molpro.net [mailto:molpro-user-bounces at molpro.net]
On Behalf Of Alan Chien
Sent: Tuesday, February 18, 2014 4:41 AM
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


Thanks for any help

Alan Chien

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