[molpro-user] CCSD(T) calculation

Tatiana Korona tania at tiger.chem.uw.edu.pl
Mon Apr 13 20:00:34 BST 2009

Dear ZHendong,

You should check two things: 1) does G03 freeze core electrons (Molpro 
does this by default, you can keep all electrons correlated by putting 
core,0 somewhere at the beginning of the molpro script); 2) for basis sets 
like 6-31g six cartesian "d" functions are used in G03, but Molpro uses as 
default spherical gaussians - just look at the number of basis functions 
in both ouputs; you can change this behavior by typing "cartesian" 
somewhere in the script).

Best wishes,


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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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

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