Step 6. LINK_BONDS

In this example there are 6 link bonds as depicted in Figure 5-3a. The link bond parameters a for each of these bonds will be determined by comparing bond lengths in the X-ray structure of a similar bis-trichlorosilyl Pd complex with that of the calculated pure QM gas-phase structure of the QM model system. As shown in Figure 5-3b all link bonds will be capped with Hydrogen atoms. Although the MM connection table defines direct bonds between atoms 8 and 9 (C Cp atoms) with the centroid of the Cp rings, they are not mediated by capping atoms. In other words the Cp centroid is defined as a MM atom-type not a LI atom type. Therefore, no link parameters are necessary for those two bonds.

LINK_BONDS
:: ---------- ------ ---
:: atoms alpha dummy
:: ---------- ------ ---
 22 - 3 1.2990 H
 23 - 3 1.2990 H
 24 - 8 1.3200 H
 25 - 9 1.3200 H
 27 - 10 1.3710 H
 30 - 14 1.3800 H
:: ---------- ------ ---
SUBEND