This diskette contains the MNDO-MS program, as described in the paper
I.Mayer and A.Gomory, J.Mol.Struct. (THEOCHEM) 311, 331-341 (1994). It
is based on the QCPE program of Thiele and Dewar.

The source code is contained in the file MNDOFOR.ZIP, the executable for
PC-s in the file MNDOMS.ZIP. These files can be unpacked by using
PKUNZIP.EXE (also on the diskette). In order to run the executable - it
has an extension "EXP" - program RUN386.EXE should be invoked
(enclosed). Care should be taken that DOS should NOT be loaded in the
high area (the executable is about 2.8 Mbyte, it does not fit in the DOS
area); examples of CONFIG.SYS files and of BAT files (SETNDP and
SETNORM) are enclosed, which permit relative easy change between the
usual configuration (here in CONFIG.SJO) and that required for MNDO-MS
calculations (CONFIG.NDP).

The diskette contains an example batch file MSET.BAT performing the
series for calculations for etil-trimetil-silan (one SCF for the neutral
molecule and the "quasi-Koopmans" calculations for the first four ionic
states), together with the required input files and the resulting
condensate output files. Calculations of bond orders (Wiberg indices)
and total and free valences are also provided, by program BOND2.EXE
utilizing the standard output (MNDOC.OUT) of MNDO. (The total valence of
the atom is in the diagonal element of the "BOND ORDER MATRIX" of the
output, while free valence is in the first column at the left side,
before the number of the atom.) For the definition of the quantities in
question the papers I.Mayer, Theor. Chim. Acta 67, 315-322 (1985) and
Int. J. Quantum Chem. 29, 31-34, 477-483 (1986) can be recommended.

The batch file should be appropriately modified for every system studied
- or one can easily write a "universal" one in which some file names are
substituted variables.

The MNDO program writes its standard output to the file MNDOC.OUT,
which is deleted by the batch procedure in its present form  -
alternatively one has to rename it before the next step is started.

File ETGEOPT.INP gives an example of the format of the input file if
geometry optimization is also required. (This one does only a single
step, as the optimized coordinates are already included as starting
ones.) Program MNDOUT.EXE can be used to extract the Z-matrix from the
output listing of a geometry optimization run; the proper call is then:

            MNDOUT MNDOC.OUT anyname.INP 2

In this case only the headings (options as whether to optimize, the
charge and multiplicity values - see the example files and the original
comments in the MNDO1.FOR source) and the end of the file should be
changed in the file "anyname.inp" obtained. As compared with the
original MNDO input, an additional card has been introduced at the end,
before the "99" signaling the end of job. If this card is empty: normal
run; if it contains "98" and an number "KO" [format 2I2] in the first
columns, then "quasi-Koopmans" calculation follows for the ion in which
an electron is removed from orbital number KO. (The other fields on this
card may be left empty or the parameters given in the example inputs can
be used.)

This additional line IS NOT PROVIDED by the program MNDOUT!

The "quasi-Koopmans" calculation use some files written out by the
neutral run, so they cannot be performed independently.

Care must be taken that the some of the lines of the input file must
represent 80 character long records - FIXED FORMAT, INCLUDING BLANKS AT
THE END of line. To provide this, one can e.g., use the PC editor
KEDIT, and issue the command "EX INPSET" - the corresponding INPSET.KED
file is enclosed.