[molpro-user] CCSD(T) calculation

zhendong zhao zzhao at olemiss.edu
Mon Apr 13 15:37:08 BST 2009

Dear Molpro users,

I am familiar with Gaussian and GAMESS software packages, but I am  
newer to Molpro. I want to use molpro to do some CCSD(T) single point  
energy calculations. Below is my input file.

G03 input:

#sp ccsd(t)/6-31g(d,p)

Molpro input:

hf                        !closed-shell scf
rccsd(t)                   !do ccsd(t) calculation

The result ccsd(t) energies are different, but the calculated energy
from GAMESS is same as from G03. 

Is my molpro input wrong? Is it possible to make an equivalent Molpro
input to G03 input, could you give an input example?

Thank you in advance,


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