Interface to PCMSolver¶
Code author: Roberto Di Remigio, T. Daniel Crawford, Andrew C. Simmonett
Section author: Roberto Di Remigio
Module: Keywords, PSI Variables, PCMSolver
Psi4 contains code to interface to the PCMSolver library developed
by R. Di Remigio and L. Frediani.
The version 1.1.0 of the PCMSolver library is distributed with Psi4
and requires no additional licence, downloads, or configuration.
The library is documented at http://pcmsolver.readthedocs.org/, while the source code is hosted at
https://github.com/PCMSolver/pcmsolver/
The library allows for calculations in solution with the polarizable continuum model (PCM),
a continuum solvation model.
Compilation of the library and its interface to Psi4 can be disabled by passing the
--pcmsolver=off
to the setup
script or -DENABLE_PCMSOLVER=OFF
directly to CMake.
Using the polarizable continuum model¶
The inclusion of a PCM description of the solvent into your calculation
is achieved by setting pcm true
in your input file.
Psi4 understands the additional option pcm_scf_type
with possible values total
(the default) or separate
.
The latter forces the separate handling of nuclear and electronic electrostatic potentials and
polarization charges. It is mainly useful for debugging.
Note
At present PCM can only be used for energy calculations with SCF wavefunctions. Moreover, the PCMSolver library cannot exploit molecular point group symmetry.
The PCM model and molecular cavity are specified in a pcm
section that has
to be explicitly typed in by the user. This additional section follows a syntax
that is slightly different from that of Psi4 and is fully documented
here
A typical input for a Hartree-Fock calculation with PCM would look like the following:
molecule NH3 {
symmetry c1
N -0.0000000001 -0.1040380466 0.0000000000
H -0.9015844116 0.4818470201 -1.5615900098
H -0.9015844116 0.4818470201 1.5615900098
H 1.8031688251 0.4818470204 0.0000000000
units bohr
no_reorient
no_com
}
set {
basis STO-3G
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
}
}
More examples can be found in the directories with PCM tests pcmsolver/pcm_scf, pcmsolver/pcm_dft, and pcmsolver/pcm_dipole.