•  CNDO Molecular Orbital Calculations • 

Title:

Molecule (for triatomics select a third atom):

    
        |      Å      degrees
    ---
         Å

Charge:    Multiplicity:

   Gives total energy eV

Results:


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