Installation : The program package consists of separate FORTRAN programs. They can be found in de directory sources. To compile the programs the following environment variable should be set:
MOLFDIR_TARGET = (See the makefile.h file for the available platforms.)
If you want to compile the parallel MOLFDIR modules the following environment variable is required:
MOLFDIR_PAR = y
LINUX installation: The linux installation has been tested for Redhat and closely related flavors.
PARALLEL code : Molfdir, relonel, reltwel, mfdscf, tmoone, rotran and relccsd are now also available in a parallel version, using MPI for communication. When running parallel, each node will need the input file MOLFDIR.INP.
ARGOS/ECP code : We can now, using the ECP and spin-orbit integrals of ARGOS, to two-component AREP and REP calculations. One can compile these routines by setting an environment variable ARGOSMAC to a value given in Makefile.config. After setting this variable do a "make argosecp" and the two codes will be compiled. Run these codes in the order argos1e.x, cnvrt1e.x The input description of argos1e can be found in the directory Doc. It works with the default input file argosin. The cnvrt1e code uses the input file cnvrtin with one card " /". A test example (Rn2) is given in the Test directory
PROPERTY code : We have a code prtran.x that can compute expectation values for all kinds of properties. Also our coupled-cluster code relccsd.x can perform linear response calculations using RPA. We do NOT have a general integral code to compute the various property integrals. In order to compute various properties you need to have access to the DIRAC code from the quantum chemistry of the university of Olso. When properties is set to .true. in the molfdir.x input, molfdir.x will produce input files for the DIRAC code which then will compute the required integrals. At present the code is maintained in Denmark: http://dirac.chem.sdu.dk/
Input description : An input description of the package can be found in the directory InputDescription, in the following format : a MS-WORD text file, a postscript file.
Sample run : To check whether the installation run was succesful, one sample run is provided. The input and output of this run can be found in the files carbon.molfdir.in and carbon.molfdir.out.reference. It consist of an average of configuration calculation on the carbon atom, followed by COSCI and RASCI calculations on the lowest states (3P, 1D, 1S). Also the CCSD program can be tested.
Serial running of the program package : Some scripts are available to run the standard program sequences. They can be found in the directory scripts. To run them one needs to define an environment variable MOLFDIR with as value the path to the main molfdir directory. The scripts available are :
- molfdir1 : runs a Dirac-Fock calculation.
- molfdir12a : runs a Dirac-Fock calculation, followed by a COSCI.
- molfdir12b : runs a Dirac-Fock calculation, followed by a RASCI.
- molfdir12c : runs a Dirac-Fock calculation, followed by a CCSD.
- molfdir2a : runs only the COSCI step.
- molfdir2b : runs only the RASCI step.
- molfdir2c : runs only the CCSD step. The scripts expect a standard naming convention for input files : "molecule.molfdir.in" and write the output in the same directory to the file "molecule.molfdir.out". They expect two or three parameters, the first two compulsory and specifying the molecule and the scratchdirectory, respectively, a third optional and arbitrary. If no third parameter is given the scratch directory is deleted after completion. To run the sample calculation on carbon, consisting of a COSCI followed by a larger RASCI calculation one first runs the script molfdir12a.
"molfdir12a carbon [scratchdir] 1".
The calculation is then restarted to do the RASCI calculation, using trial vectors from the COSCI step. To do this step one first needs to comment out the first EDIT card in the input file to account for the larger CI space.
"molfdir2b carbon [scratchdir]".
Basis Sets: There are some basis sets available that were used in the published papers. These basis sets can be found in the directory basis.
Further information : A detailed description of the package is published in: Comp. Phys. Comm. 81, 120-144 (1994).
Copyright : The main authors of the package are (in order of appearance) P.J.C. Aerts, O. Visser, L. Visscher, H. Merenga, W. A. de Jong, and M. Pernpointer.