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\(drf90\)

classical-only part of the Direct (or Discrete) Reaction Field (DRF) approach
Current version: 2012.01 (shared with CC-BY-NC license). See also all python tools and the drf90 pages.

BEM block/namelist for Boundary Elements parameters

Note the SOLVENT block in which one could give the name of the solvent, which when known will result in taking all kinds of data from a table.
parameter
description
default
\(eps1\)
Total dielectric constant of continuum
-1.0
\(eps2\)
Optical dielectric constant of continuum
-1.0
\(ioponly\)
Flag for using optic dielectric only:
  • 0: Do not use optical dielectric
  • 1: Use optical dielectric only
0