[molpro-user] Gaussian and Molpro DFT calculation
zzhao at olemiss.edu
Mon Apr 13 15:41:06 BST 2009
Dear Molpro users,
Here is my another naive question. I want to use molpro to do some DFT
single point energy calculations. Below is my input file.
basis=6-31g(d,p) !Pople basis set
I get different energies from G03, GAMASS and Molpro, I think it should
be normal?. Is it possible to make an equivalent Molpro input to G03
input to give more closer result? Could you give an input example?
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