• CNDO Molecular Orbital Calculations • |

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

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.

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