.. include:: autodoc_abbr_options_c.rst .. index:: PCMSolver, PCM .. _`sec:pcmsolver`: Interface to PCMSolver ====================== .. codeauthor:: Roberto Di Remigio, T. Daniel Crawford, Andrew C. Simmonett .. sectionauthor:: Roberto Di Remigio *Module:* :ref:`Keywords `, :ref:`PSI Variables `, :source:`PCMSolver ` |PSIfour| 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 |Psifour| 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 |Psifour| can be *disabled* by passing the ``--pcmsolver=off`` to the ``setup`` script or ``-DENABLE_PCMSOLVER=OFF`` directly to CMake. .. index:: PCM; Using PCM .. _`sec:usingPCM`: 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. |Psifour| 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 |Psifour| 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 :srcsample:`pcmsolver/pcm_scf`, :srcsample:`pcmsolver/pcm_dft`, and :srcsample:`pcmsolver/pcm_dipole`.