5. The above remark warranted a calculation of the type as reported in the next few slides
Link to display the image file:

6. System Type Quantum Mechanical Hamiltonian MNDO (NDDO) SCF Type RHF
1 h2o
System Type Quantum Mechanical
Hamiltonian MNDO (NDDO)
SCF Type RHF
Run Type SCF
Atoms
Electrons
Mulliken Atomic Charges
************************
1 O
2 H
3 H
h2o + 2 e -sp
SCF Type RHF
Run Type SCF
Atoms
Electrons
1 O
2 H
3 H
2 h2o-0e-sp
1 O
2 H
3 H
4 O
5 H
6 H
3h2o-0e-sp
1 O
2 H
3 H
4 O
5 H
6 H
7 O
8 H
9 H

7. A MS Word document for the atomic charges data:
1 h2o e sp
SCF Type RHF
Run Type SCF
Atoms
Electrons
1 O
2 H
3 H
1 h2o e sp
SCF Type RHF
Run Type SCF
Atoms
Electrons
** FATAL ERROR ** ZDOCharge :
Trace(P) !=
number of electrons 14
A MS Word document for the atomic charges data:

8. 1 O -1.0483 -1.0483 1e and -0.0483 charge on oxygen; 1e and
3h2o-2e-sp
1 O
2 H
3 H
4 O
5 H
6 H
7 O
8 H
9 H
2 h2o net molecular charge =0.0
1 O
2 H
3 H molecule 1 net=0.0
4 O
5 H
6 H molecule 2 net=0.0
2h2o +2e net charge is -2 
1 O e and charge on oxygen; 1e and
charge on hydrogen atoms
2 H half e +[ ]
3 H for first water molecule; protons also is
negatively charged !
Total =-2.0; half e +[ ]
4 O
5 H
6 H Net charge on 2nd water molecule =0.000
when the net charge on molecule is made as -2 in the input box, both electrons reside in one molecule

9. 6 H -0.5751 net charge on water 2 = -1.9999 = -2
2h2o +4e net charge is -4
  O
2 H
3 H
net charge on water 1 = -2
4 O
5 H
6 H net charge on water 2 = = -2
2electrons each on water molecules 
2h2o-6e-sp +6e net charge is -6
1 O
2 H
3 H
Net charge on water 1 = -2
4 O
5 H
6 H
Net Charge on water 2= -4
A MS Word document for the atomic charges data:

10. 3h2o-12e-sp
1 O
2 H
3 H
4 O
5 H
6 H
7 O
8 H
9 H
3h2o-18e-sp
** FATAL ERROR ** ZDOCharge :
Trace(P) != number of electrons 42
2h2o-8e-sp
1 O
2 H
3 H
Net charge on water 1= -4
4 O
5 H
6 H
Net charge on water 2 = -4
A MS Word document for the atomic charges data:

12. Atom charges (mulliken) Data for 12Water system with 0e (neutral), 2e and 4e
12w-4e-20stp-sp
System Type Quantum Mechanical
Hamiltonian MNDO (NDDO)
SCF Type RHF
Run Type SCF
Atoms
Electrons 100
1 O
2 O
3 O
4 O
5 O
6 O
7 O
8 O
9 O
10 O
11 O
12 O
13 H
14 H
15 H
16 H
17 H
18 H
19 H
20 H
21 H
22 H
23 H
24 H
25 H
26 H
27 H
28 H
29 H
30 H
31 H
32 H
33 H
34 H
35 H
36 H
12w-0e-20stp-sp
System Type Quantum
Mechanical
Hamiltonian MNDO (NDDO)
SCF Type RHF
Run Type SCF
Atoms
Electrons 96
1 O
2 O
3 O
4 O
5 O
6 O
7 O
8 O
9 O
10 O
11 O
12 O
13 H
14 H
15 H
16 H
17 H
18 H
19 H
20 H
21 H
22 H
23 H
24 H
25 H
26 H
27 H
28 H
29 H
30 H
31 H
32 H
33 H
34 H
35 H
36 H
12w-2e-20stp-sp
Electrons 98
1 O
2 O
3 O
4 O
5 O
6 O
7 O
8 O
9 O
10 O
11 O
12 O
13 H
14 H
15 H
16 H
17 H
18 H
19 H
20 H
21 H
22 H
23 H
24 H
25 H
26 H
27 H
28 H
29 H
30 H
31 H
32 H
33 H
34 H
35 H
36 H

13. A MS Word document for the atomic charges data:

14. Thank you for the attention
End of presentation file # 03
Presentation ends with the contents of this file #03
Thank you for the attention
AOP2017 Presentation file #01