CompChemCtr

Net Laboratory for Computational Chemistry

This is the molecule of the day calculated in our Net Laboratory.

This web service is a cooperative effort of

The following Software is available to the participants of the NetLab community through the Web-interface:

ecf - Effective Hamiltonian Crystal Field method for calculating electronic structure and lower excitations of transition metal complexes. Publication.
MOLCRYST - Calculating structure, thermodynamics, and phonon spectra of molecular crystals with use of atom-atomic potentials. Publication.
Catal - Effective Hamiltonian program to calculate catalytic complexes of transition metals with a molecule undergoing chemical transformation. Publication.
MagAîxTic - Effective crystal field theory extended to calculate magnetic interactions in polynuclear transition metal complexes. Publication.
mult - O(N)-scaling method for organic molecules, hydrogen bonded systems and nontransition element complexes based on geminals and multipoles. Publication.
adamas - Geminal and multipole based program for carbon allotropes giving energy, electronic structure and elasticity properties. Publication.
atoms - Our in-house program for building atomic orbitals in a form of a polynomial times an exponent (actually a specific case of the combination of Slaters). Publication.
ThetaPhi - solid state package allowing Bardeen-Cooper-Schrieffer, resonating valence bond and magnetic superstructure electronic states. Publication.
GoGreenGo - A set of programs for calculating perturbations of crystal system using local atomic orbitals Green’s functions. Publication.
Solidum - Software to perform semi-empirical solid state Hartree-Fock calculations. Publication (coming soon).
JACHONTOS - Software to perform periodic effective Hamiltonian crystal field calculations. Publication.

If you are interested in joining us in the NetLab community and using the above software click here. Login for the NetLab associates

For more details contact NetLab Supervisor.

In addition to services reserved to the registered users we provide ... which is Orbuculum that is Crystall Ball. Within it we break with the common paradigm of chemistry packages that of Black Box - no information about what is inside. By contrast, we give free access to detailed components of calculations, like form of the involved orbitals, overlap integrals, further parameters used in calculation... The service is under constant development. If you are interested, click this .