\(drf90\)
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
