•  CNDO Molecular Orbital Calculations • 

Input: Molecule atoms and coordinates in XYZ format (9 atoms max, see note):

Charge:    Multiplicity:

   Gives total energy eV

Results:


Examples:
The first line of the input file is the atom count, the second line is a comment.
The remaining lines are the atom and x, y, z coordinates.

Methanol:(You can copy and paste these examples into the input box)

6
methanol example
C    0.7333    0.0115   0.0000
O   -0.6955   -0.0656   0.0000
H    1.0934    0.5490   0.9107 
H    1.0934    0.5490  -0.9107
H    1.1599   -1.0124   0.0000
H   -1.0408    0.8175   0.0000
BF3:
4
BF3 example
B	0.0	0.0	0.0
F	1.33	0.0	0.0
F	-0.665	1.152	0.0
F	-0.665	-1.152	0.0

This program calculates wave functions and energies for molecules in open or closed shell states using the CNDO/2 approximation.
The original FORTRAN program by G.A. Segal, Carnegie Institute of Technology, March, 1966:

J. A. Pople, G. A. Segal, "Approximate self-consistent molecular orbital theory. III. CNDO results for AB2 and AB3 systems," J. Chem. Phys., 1966, 44(9), 3289-96.
J. A. Pople, G. A. Segal, "Approximate self-consistent molecular orbital theory. II. Calculations with complete neglect of differential overlap," J. Chem. Phys., 1965, 43(10), S136-S149.

Colby College Chemistry, T. W. Shattuck, 5/10/2011