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Overview
SCM offers a premium-quality,
integrated, GUI-supported software suite
for modeling the most challenging problems
in materials science and chemistry.
SCM's computational chemistry suite
is a premium software package for all your
material modeling needs. The
computational chemistry package consists
of the following software modules:
Amsterdam
Density Functional (ADF): Powerful
molecular DFT with unique features
ADF is an accurate,
parallelized
and powerful computational chemistry
program to understand and predict chemical
structure and reactivity with density
functional theory (DFT) methods. Heavy
elements and transition metals are
accurately modeled with ADF's reliable
relativistic
ZORA
approach and
all-electron
basis sets for the whole periodic
table (H-Uuo). A vast range of
spectroscopic
properties and comprehensive
analysis
tools yield invaluable insight in
chemical structure and reactivity. DFT
calculations are easily prepared and
analyzed with an integrated
GUI.
BAND:
Periodic DFT for polymers, surfaces and
crystals
BAND is the periodic density functional
theory extension of molecular code
ADF. Localized atomic orbital (LCAO) basis
sets allow for the proper modeling of 1D
(polymers) and 2D (surfaces) periodic
structures without artifacts and reduced
performance arising from the artificial
three-dimensional periodicity necessary in
popular plane wave codes. Furthermore,
reliable relativistic methods
(ZORA
or spin-orbit coupling) are available
with all-electron basis sets for the whole
periodic table, removing the need for a
pseudopotential / effective core potential
approximation.
DFTB:
Density-functional based tight-binding
DFTB provides accurate results at a
fraction of the cost of a DFT evaluation
through parameterization of the integrals.
Long-range interactions are described with
empirical dispersion corrections and the
novel DFTB3 approach handles charged
systems accurately.
As such, relatively accurate
simulations of large systems and long time
scales can be achieved even on desktop
computers. Since DFTB has been implemented
for molecular as well as periodic systems,
it is also a fast pre-optimizer for full
molecular and periodic DFT calculations
with ADF and BAND.
MOPAC2012:
Semi-empirical calculations (PM6, PM7)
This is a powerful semi-empirical
molecular modeling program that is useful
for modeling basic properties of molecules
more approximately but more quickly than
density functional theory can. The
MOPAC2012 binaries with PM7 and PM7-TS
parameters are now included in the latest
snapshots, free of charge for all academic
ADF users. SCM's integrated
Graphical
User Interface facilitates rapid
switching between MOPAC2012 and
other SCM programs. SCM is a value-added
reseller of MOPAC2012 for Stewart
Computational Chemistry. SCM offers
MOPAC2012 with a GUI on Windows, Mac OS X,
and Linux.
ReaxFF:
Reactive molecular dynamics
ReaxFF is a program for modeling
chemical reactions with atomistic
potentials based on the reactive force
field approach developed by van Duin and
co-workers. SCM has implemented and
parallelized ReaxFF; and significantly
optimized the original code, removing
memory bottlenecks. Systems consisting of
a 3D box of multiple molecules totaling
hundreds of thousands of atoms can now be
modeled on a modern desktop computer.
Parameters are included for many
elements not included in traditional force
fields, such as a number of transition
metals. ReaxFF has been used over the past
decade in various studies of inhomogeneous
reactive systems, including solvent
environments, interfaces, and molecules on
metal and metal oxide surfaces.
COSMO-RS: Fluid-thermodynamics (log P,
solubilities, pKa, etc.)
COSMO-RS (COnductor like Screening MOdel
for Realistic Solvents) program allows for
prediction of many properties of pure
fluids, fluid mixtures, and solutions.
Seascape
Scientific Partner: SCM,
Netherlands
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