ECF 2.5 is a semiempirical non Hartree-Fock package for studying
electronic structures and d-d spectra of transition metal complexes and
clusters written by Alexander V. Soudackov and Andrei L. Tchougreeff.
The semiempirical hamiltonians CNDO, INDO, and MINDO/3, are implemented to obtain molecular orbitals, electron densities, the heats of formation of the ligands. Making use of these quantities ECF calculates the effective crystal field felt by d-electrons residing on the central transition metal ion.
The simplest description of how ECF works is that the user creates a data-file (extension .cmp) and a parameter file (extension .ext)in his work directory. The first describes a molecular system and specifies what kind of calculations and output are desired. The second contains some parameters required by the program to perform the calculations on transition metal ion. The user then commands ECF to carry out the calculation by issuing the run command with the data-file name and parameter file name (without extentions .cmp and .ext !) as parameters. Finally the user extracts the desired output on the system from the output files (.out and .arc files) created by ECF.
Source: ECF 2.5, by Alexander V. Soudackov and Andrei L. Tchougreeff.
Documentation: A short ECF reference is available on-line. More elaborated version is under construction.
Learning: ECF is included in the undergraduate course on Applied Quantum Chemistry delivered to the students of the HCC. A short continued education course for graduate, post-graduate students, and/or engineers is planned, but it depends on you. Let us know that you are interested in such a course by signing our guestbook and we will work to arrange it.
When publishing results obtained with use of this program please cite: A.V. Soudackov, A.L. Tchougreeff, I.A. Misurkin. Electronic structure and optical spectra of transition metal complexes by the effective Hamiltonian method. Theor. Chim. Acta 83 (1992) 389-416.