计算范德华色散系数是，报错：ERROR: Molecule not in center of mass in chkcom。作者回复：

The reason for the error message is that the quadrupoles and higher multipoles computed by the response code in ADF are origin-dependent. So ADF requires that when those are calculated the input molecule must be in the center of mass. When it's not the program stops with this message. The recommended coordinates are printed in the output file after:

Recommended new coordinates: (at.nr and coordinates (in Angstrom))