;------------------------------------------------------------------------
;  This is molecular XeF4 in an idealized geometry.
;
; This file shows a number of things including:
;    an FMO construction for a molecule
;    use of custom parameters
;    MOOP curves (COOPs for molecules)
;    MO printing
;------------------------------------------------------------------------

; the title
[XeF4]

; it's a molecular calculation, tell the program that
molecular

; Cartesian coordinates in Angstroms
geometry
5
1 * 0 0 0 
2 * -1.90 0 0
3 F 1.90 0 0
4 F 0 -1.90 0
5 F 0 1.90 0 

;FMO specification
fmo
; number of fragments
2
; number of electrons per fragment
;Xe4+ and [Br4]4-
4,32
; atoms in fragment one
1
; atoms in fragment two
2-5

parameters
Xe 54 8 5 2.844 -21.21 5 2.485 -12.13
F 9 7 2 2.425 -40.0 2 2.425 -18.1

electrons
36


print
distance matrix
charge mat transpose
wave func transpose
net charges
overlap pop
reduced overlap pop
end_print

;------------------------------------------------------------------------
; This section (average properties and COOP) is used to generate
; a Molecular Orbital Overlap Population (MOOP) graph (the molecular
; equivalent of COOP).  
; fit_coop should be run using a small energy step and large broadening
; parameter (to give very sharp lines).
average properties

coop
4
atom 1 1 2  0 0 0
atom 1 1 3  0 0 0
atom 1 1 4  0 0 0
atom 1 1 5  0 0 0
;------------------------------------------------------------------------

; print out some of the molecular orbitals.
mo print
15
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20