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PCMSolver

Roberto Di Remigio; Luca Frediani; Krzysztof Mozgawa

This is the first release of the PCMSolver module. PCMSolver is an API for the polarizable continuum model (PCM) , a continuum solvation model. PCMSolver can be interfaced to a quantum chemistry host program to provide PCM functionality. In the current release the basic features of the PCM are made available:

  • GePol cavity generator;
  • IEFPCM and CPCM solvers for isotropic uniform dielectrics;
  • flexible Green's function definition for isotropic uniform dielectrics.

Full documentation can be found here: http://pcmsolver.github.io/pcmsolver-doc/

Files (74.6 MB)
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pcmsolver-1.0.0.zip md5:cc8175945a5118a25da74e7ad695c64c 74.6 MB Download

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