Looking for basis set BVWN5

1

Hi,

I changed from gamess to psi4 and want to use the basis set BVWN5.
Is it implemented? And if so, what is the key word for it?

Best regards,

Thorsten

2

I do not believe we have seen this basis before. The following may help: http://www.psicode.org/psi4manual/master/basissets.html#user-defined-basis-sets

3

Thanks for your answer and sorry, I confused basis set with DFT method.
I am looking for the DFT method BVWN5 or sometimes spelled B88-VWN.

See you

Thorsten

4

Ah, I dont believe we have that one. However you can build it yourself:

bvwn5_func = {
    "name": "BVWN5",
    "x_functionals": {
        "GGA_X_B88": {}
    },
    "c_functionals": {
        "LDA_C_VWN": {}
    }
}

energy("SCF", dft_functional= bvwn5_func)

If you have a citation we can add it for our next patch.

5

It works. Thank you very much!!

6

Per https://github.com/psi4/psi4/issues/1111#issuecomment-411663756, could you post the input you were using for this fctl for gamess, please? Or the dimer and each monomer energy for https://github.com/psi4/psi4/blob/master/tests/dft-bench-interaction/input.dat#L3-L14 at 6-31G?