Basis set SAPT0

SAPT
1

Hello community psi4,
I’ve wanted to make a calculation of sapt0 and ct to level mp2/tzvp but it doesn’t recognize the base tzvp, could you tell me how implement the base tzvp in this calculation?

INPUT
molecule water_dimer {
0 1
O -0.00679800 -1.37938900 0.00000000
H -0.41820400 -1.80404800 0.75707000
H -0.41820400 -1.80404800 -0.75707000
–
0 1
O -0.00679800 1.53495800 0.00000000
H 0.02886700 0.57010300 0.00000000
H 0.91631300 1.79344900 0.00000000
units angstrom
no_reorient
symmetry cs
}

set basis tzvp

energy(‘mp2’)
energy(‘sapt2-ct’)

2

You can specify the cc-pVTZ basis set with cc-pvtz.

That said, I don’t understand what you mean by “make a calculation of sapt0 and ct to level mp2/tz.” Do you mean, including a “delta MP2 correction”?

3

Thank you.
What I meant is MP2 / TZVP.
By including the TZVP (Basis set Ahlrichs), the calculation ends with error.
How is this base (TZVP Ahlrichs) implemented in the calculations?

4

PSI4 has only def2-TZVP available. If you want the old TZVP (def-TZVP) you need to get them from somewhere. Likely from the Turbomole library and then convert them to PSI4’s Gaussian-like format as described in the manual or automatically with https://molssi-bse.github.io/basis_set_exchange/conversion.html