[molpro-user] CCSD(T) calculation
kipeters at wsu.edu
Mon Apr 13 23:25:11 BST 2009
I think you probably just need to use cartesian polarization functions
rather than Molpro's default of spherical. Just place the
word "cartesian" on its own line before the hf command.
PS - I'm not sure if your basis set designation really works - you
might try 6-31g**, which should be equivalent.
On Apr 13, 2009, at 7:37 AM, zhendong zhao wrote:
> 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,
> Molpro-user mailing list
> Molpro-user at molpro.net
More information about the Molpro-user