Theoretical Chemistry Group

Scientific Software

The following programs are part of the research tools in our group:


ADF is the Amsterdam Density Functional program system for electronic structure calculations. The two main programs are ADF (for molecules) and ADF-BAND - or shortly BAND - for periodic structures: polymers, slabs, crystals.Several smaller programs ("utilities") for pre- and postprocessing data of ADF (molecular) belong to the package.


MOLCAS is a (non-relativistic) quantum chemistry program package developed at the university of Lund in Sweden. The code contains a wide variety of methods to includethe effect of electron correlation in the description of the electronic structure . In the first place, there are the methods on the basis of a single determinant wave function (MP2, CC, CPF, CCSD(T)). Secondly, a multi-reference approach is provided. CAS- or RASSCF wave functions can be constructed and remaining electron correlation can be either included by configuration interaction (MRCI) or perturbation theory (CASPT2). Furthermore, it includes modules for geometry optimization, state interaction and property calculations either as expectation values or finite field differences.


The MOLFDIR program package is an experimental ab initio relativistic (4 - component) code based on the Dirac-Hartree-Fock(-Breit) Hamiltonian. The code contains modules for calculations including electron correlation at the MRSDCI, MP2 and CCSD(T) level of theory. Recently the program has been extended with modules to calculate expectation values and response properties (within RPA).


The crystal package performs ab initio calculations of the ground state energy, electronic wave functions and properties of periodic systems. Hartree Fock or DFT calculations can be performed. The package uses local Gaussian basis functions and has been applied to a wide range of materials.



Our group has been banned by Gaussian. What a pity! :-)