[molpro-user] Gaussian and Molpro DFT calculation

[Jason Byrd]

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
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>   

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