[molpro-user] record the scaling factor for triples energy in CCSD(T)-F12

[Mariusz Radon]

> is there a simple way (variable) to record the scaling factor for
> triples energy in a ccsd(t)-f12 calculation? What i really want is to
> record both the unscaled and scaled cods(t)-f12 energies. Thanks!

Dear John:

you can find the applied scaling factor in the output file. For instance:

  Ecorr(MP2)                           -2.074881117624
  Ecorr(MP2-F12)                       -2.355574782869
  Scale factor for triples energy       1.135281806201



Best regards,
Mariusz Radon


-- 
Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry
Jagiellonian University
ul. Ingardena 3, 30-060 Krakow, Poland
http://www2.chemia.uj.edu.pl/~mradon