Theoretical Chemistry Group
The MOLFDIR package

The MOLFDIR code is a quantum chemistry code for molecular Fock-Dirac many-electron calculations and correlation calculations to account for electron correlation. It was developed at the university of Groningen. The MOLFDIR program package consists of separate FORTRAN programs (MOLFDIR, RELONEL, RELTWEL, MFDSCF, ROTRAN, TMOONE, GOSCIP, DIRRCI, RELCCSD and four other programs GENBAS, CALDENS, PRTRAN and PROPAN) that communicate by means of data files. The input data may be grouped on one file because NAMELIST type input is required for all modules. More information can be found in:

Relativistic Quantum Chemistry: the MOLFDIR program package,
L.Visscher, O.Visser, P.J.C.Aerts, H.Merenga and W.C.Nieuwpoort,
Computer Physics Communications 81, 120 (1994).

in:
Relativistic Quantum Chemistry. The MOLFDIR Program Package,
L.Visscher, W.A.de Jong, O.Visser, P.J.C.Aerts, H.Merenga, W.C.Nieuwpoort,
Methods and Techniques in Computational Chemistry: METECC-95,
E.Clementi and G. Corongiu (Ed.), Universite L. Pasteur, Strasbourg, France

and in:
The Parallelization of four-component Calculations. I.
Integral generation, SCF and four-index transformation in the Dirac-Fock package MOLFD IR
,
M.Pernpointner, W.A.de Jong, L.Visscher, R.Broer
J. Comput. Chem. 21, 1176-1186

On the following pages an extensive description is given of the algorithms and the code. The total package has about 40.000 lines of code. If you would like to use the program package, please fill out the request form.


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