MCSCF PROPERTIES OF DIATOMIC MOLECULES: WAVE FUNCTIONS AND DISSOCIATION ENERGY OF CN
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Date
1974
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Ohio State University
Abstract
This paper reports the initial results from a new MCSCF computer program for diatomic molecules developed at Ames Research Center. The fully correlated wave functions and energies of low-lying energy states of the CN molecule were calculated at the equilibrium internuclear distance. The calculation included more than 100 configurations and a fairly large STO basis set of 18 s and 12 p functions. The results are compared with the results of other less extensive theoretical calculations and with experimental data.
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Author Institution: NASA, Ames Research Center