Hello!
I have a problem with setting Psi4 so that the EA results (for HOMO and LUMO) are the same as in Gaussian for the HF method.
Additionally, for ordinary HF calculations we have full compliance, while with PCM there is a problem.
How should Psi4 be set to get the same results as in Gaussian?
Below I present inputs for Psi4 and Gaussian:
For Psi4:
molecule NH3 {
symmetry c1
N 0.0000000 0.0000000 0.2851841
H -0.4697490 0.8136292 -0.0950614
H -0.4697490 -0.8136292 -0.0950614
H 0.9394980 0.0000000 -0.0950614
}
set {
basis def2-TZVPP
scf_type pk
pcm true
pcm_scf_type total
}
pcm = {
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = Water
}
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = False
Area = 0.3
Mode = Implicit
}
}
energy(‘hf’)
For Gaussian:
#p HF/Def2TZVPP SCF=(MaxCycle=100) SCRF=(Solvent=Water)
ammonia
0 1
N 0.0000000 0.0000000 0.2851841
H -0.4697490 0.8136292 -0.0950614
H -0.4697490 -0.8136292 -0.0950614
H 0.9394980 0.0000000 -0.0950614
Thank you in advance for any suggestions or insight you might have for me!
Sylwia