A.R. Rossi, B.D. Silverman
ACS PMSE 1988
CNDO/2 TCNQ and TTF bandwidths obtained from dimer splittings have been previously calculated and found to be significantly larger than the values obtained from other methods. A comparison of CNDO/2 and extended Hückel results indicates that this primarily arises from the neglect of the off-diagonal overlap integrals. © 1978.