Luscus - Molcas

Luscus: an atomistic view to the material
and the molecular science
Goran Kovačević, Valera Veryazov
Department of theoretical chemistry, Lund University
[email protected], [email protected]
-portable: luscus works on different
operating systems
-flexible: luscus supports external
plug-ins for different file formats
-fast: luscus handles orbitals much
faster than competitive programs
-intuitive: luscus has been designed
by chemists, not programmers
-open source project: integrated
with MOLCAS, but can be easily
interfaced to other codes
What can luscus do?
-visualize molecule up to thousands of atoms
-build or edit molecular or material systems
-use symmetry in molecular and crystal building
-visualize properties, calculated by quantum
chemical software:
- molecular orbitals, electron densities
and electrostatic potentials
- geometry trajectories
- molecular vibrations
- dipole moments
-produce screen and printing quality
pictures
Orbitals and densities
Luscus can visualize orbitals and electron densities.
Shown examples are the π orbital of naphthalene
and the partial electron density resulting from
the π orbitals.
More than just balls and sticks
Luscus can display unit cells, polyhedrons,
cavities, surfaces.
Electrostatic potential
Luscus can plot electrostatic potential on
any orbital or electron density.
Editing using symmetry
Add Fe atom and dummy point
Add and position CH
Apply C5 symmetry
Apply inversion
Adjust bonds
Using symmetry
Luscus can determine the symmetry of a molecule or it can apply
symmetry operations in order to build symmetric molecules.
View all orbitals and select active space
In CASSCF calculations it is important to select the orbitals to be used as the active space.
Luscus can visualize a set of orbitals and allow intuitive and simple way to select the active
space. Background colors indicate the different orbital types