News
News

\(drf90\)

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.

CNTRL block/namelist for Job Controlling parameters


parameter
description
default
\(runflg\)
Parameter for type of calculation:
  • -1: Numerical check of gradient
  • 0: Single point energy calculation
  • 1: Geometry optimization
  • 7: Potential Energy Surface scan
  • 11: Monte Carlo simulation
  • 13: Molecular Dynamics simulation
  • 14: SIMDATA -> G(r)
  • 15: Vibrational frequencies (not fully operational yet)
0