[molpro-user] CCSD(T) calculation

[zhendong zhao]

Dear all,

Thank you very much for asking my naive question. Now I can get the
same energy from molpro as G03 and GAMESS.
Have a nice day,

Zhendong

On Mon, 13 Apr 2009 09:02:01 -0700 (PDT)
Don Aue <aue at chem.ucsb.edu> wrote:

> 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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> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >