[molpro-user] CCSD(T) calculation

[Don Aue]

You need to specify that the Pople basis set is cartesian:

memory,200,M
geomtyp=xyz
geometry
10
bd-6mp-6mx1 C2h 1,3-butadiene  //MP2/6-31+G(d,p)
C        0.000000      0.728878      0.000000
C        0.000000     -0.728878      0.000000
C        1.120531      1.475534      0.000000
C       -1.120531     -1.475534      0.000000
H       -0.969118      1.219261      0.000000
H        0.969118     -1.219261      0.000000
H        1.079220      2.555475      0.000000
H       -1.079220     -2.555475      0.000000
H        2.100934      1.015834      0.000000
H       -2.100934     -1.015834      0.000000
end

set,charge=0
set,spin=0
basis=6-31+G(d,p)
cartesian
hf
CCSD(T)





On Mon, 13 Apr 2009, 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:
>
> %chk=ccsdt-g03
> %mem=1GB
> #sp ccsd(t)/6-31g(d,p)
> .............
>
> Molpro input:
>
> geomtyp=xyz
> geometry={
> ......
> }
> basis=6-31g(d,p)
> 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,
>
> ZHendong
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