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Paper
Comparison of extended Hückel and CNDO/2 TCNQ and TTF bandwidths in TTF-TCNQ (tetrathiafulvalinium-tetracyanoquinodimethane)
Abstract
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.