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571. Extended Hückel Molecular, Crystal and Properties
Package
by M.-H. Whangbo, M. Evain, T. Hughbanks, M. Kertesz,
S. Wijeyesekera, C. Wilker, C. Zheng, and R. Hoffmann
(Note: These QCPE versions were written by M. Evain in
the laboratory of M.-H. Whangbo, Department of
Chemistry, North Carolina State University, Raleigh,
North Carolina 27695.)
This package consists of three separate programs:
EHMACC, EHPC and EHPP.
EHMACC: Extended Hückel Molecular and Crystal
Calculations
This program allows molecular-orbital calculations on
molecules and band orbital calculations on solids
within the framework of the Extended Hückel method.
The files generated by band orbital calculations of
this program (i.e., filename.ehl, filename.eh2,
filename.eh3, filename.eh4) are used later by the
program EHPC to calculate the properties of a
crystalline solid under consideration.
EHPC: Extended Hückel Property Calculations
On the basis of the files generated by the program
EHMACC, this program calculates:
1. the Fermi level
2. the density of states
3. the integrated density of states
4. the projected density of states
5. the crystal orbital overlap population
6. the total electronic energy
of a crystalline solid as a function of band filling or
energy. The results generated by this program
(filename.eh5) are later used by the program EHPP to
plot.
EHPP: Extended Hückel Properties Plot
This is a program to plot the results of EHPC
calculations on the screen of a graphics terminal such
as VT240, VT330 (REGIS recognition) and to prepare a
file for a plotter such as LVP16 (i.e., HP type).
This program is menu-driven, and its running is
interactive.
FORTRAN 77 (VAX/VMS)
Lines of Code: 20,804
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