Latest update of the MOLFDIR program package:

September 2001.

Releases of newer versions are not expected for the near future.


Fixed Bug:

The MOLFDIR code that was distributed between January 19 and March 20, 2000 had an error in the routine OMTL of MFDSCF (parallel and serial version) which caused faulty results for runs that are done with complex arithmetic point groups.


Platforms and parallel mode:

The modules MOLFDIR, RELONEL, RELTWEL, MFDSCF, TMOONE, ROTRAN and RELCCSD can also be run in parallel mode, using MPI for communication.

The code has been succesfully tested on the following platforms:
SGI: 32bit, 64bit
IBM workstations, SP2
Linux: Redhead and closely related flavours
HP workstations and cluster (under OS 11.0)


ECP's:

We can now do two-component AREP and REP calculations, using the ECP and spin-orbit integrals of ARGOS. The input description is contained in the program package.



  MOLFDIR contents