[molpro-user] Gaussian and Molpro DFT calculation

[zhendong zhao]

Jason,

Thanks for your help. I tried b3lyp3 and cartesian.  Below is my input:

geomtyp=xyz
geometry={
....
}
basis=6-31g(d,p)
$functional=b3lyp3 !(dft=[b3lyp3])
set,charge=0
set,spin=0
cartesian;
rhf;
dft;

The result is still different. Some one told me the gaussian default
grid is 75302, but molpro default grid is 1.d-6 (1000000) from manual.
I read manual (18.3.1)and try to set grid using GTHRESH,GRID=1e-6 (or
1.329e-5). No sucess. Is my input wrong? or I should modify the default
parameters?

Thanks,

Zhendong

On Mon, 13 Apr 2009 11:53:27 -0400
Jason Byrd <byrd at phys.uconn.edu> wrote:

> Zhendong,
> 
> The equivalent functional to the G03 b3lyp in molpro is b3lyp3
> instead. Also keep in mind that molpro does not use cartesian basis
> functions for the Pople basis sets by default, so you need to set
> that by hand.
> 
> Jason
> 
> zhendong zhao wrote:
> > 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.
> >
> > G03 input:
> >
> > %chk=dft-g03
> > %mem=100MW
> > # b3lyp/6-31G(d,p)
> > ........
> >
> > Molpro input:
> >
> > geomtyp=xyz
> > geometry={
> > .....
> > }
> > basis=6-31g(d,p)                !Pople basis set
> > df=[b3lyp]
> > rhf;
> > dft;
> >
> > 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?
> >
> > Thank you,
> >
> > Zhendong
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >   
>