Unformatted text preview: 5) Open the Jensen paper, which is in ~train18/dunning2/exercise1/jensen.pdf. Compare your results for the contracted polarization consistent basis with that of the uncontracted basis (Table XIII). You will need to do another set of calculations, this time at infinite separation, in order to calculate _E , the binding energy. Exercise 2 In this exercise we will do MP2 calculations of N 2 of increasing accuracy with the Correlation Consistent basis sets of Dunning. See: T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989) 1) Copy the 4 GAMESS input decks from ~train18/dunning2/exercise2/N2/ into your directory. 2) Run them. Use the qgms script as above. 3) Examine the output. Plot the Hartree-Fock and MP2 energies as a function of the basis set. Notice that both energies decrease as the basis set increases in size, but notice that the MP2 energy decreases more dramatically....
View Full Document
This note was uploaded on 12/07/2011 for the course CHEM 350 taught by Professor Duanejohnson during the Summer '06 term at University of Illinois, Urbana Champaign.
- Summer '06