Input Description of
MOLFDIR
A relativistic Dirac-Fock-CI program package developed at the University of Groningen


Program step Program Short Description
Dirac-Fock MOLFDIR Symm. function generation.
RELONEL One-electron integrals.
RELTWEL Two-electron integrals.
MFDSCF Dirac-Fock.
Relativistic CI and CC ROTRAN 4-index transformation.
TMOONE Effective one-electron matrix elements.
GOSCIP Complete Open Shell CI.
DIRRCI DIRect CI.
RELCCSD CCSD(T), +T.
Analysis PROPAN Population analysis
CALDENS Density on grid.
PRTRAN Expectation values / transform property integrals
Basis set generation GENBAS Generation of contracted basis.

The complete input description is available in one document in MS Word format (MOLFDIR_Input_Description.doc) or in PDF format (MOLFDIR_Input_Description.pdf).
Namelists can be given in any order. The first occurence of a namelist is used. Some namelists are shared by different programs.
Keywords and Parameters which are underlined must be specified for that particular program.

Some standard scripts to run various program sequences are provided with the program package.

The input and output files of a sample calculation on carbon are also available.


Contributors:

P.J.C Aerts, O. Visser, L. Visscher, H. Merenga,
W.A. de Jong, M. Pernpointner, R. Broer and W.C. Nieuwpoort

© MOLFDIR: Theoretical Chemistry
           Materials Science Centre
           Rijksuniversiteit Groningen
           Nijenborgh 4
           9747 AG Groningen
           The Netherlands

 MOLFDIR Contents