ADF2009培训讲义-2.docVIP

附 录 ADF FAQ (Frequently Asked Questions) 1. About ADF 1.1 Where can I find the total energy in the output? ADF does not calculate total energies. It calculates difference energies with respect to fragment energies. By default, these are the spherical spin-restricted atoms. For this reason total energies from other programs cannot be compared to ADF directly. Only energy difference comparisons are meaningful. These are the only energies that play a role in chemistry of course. There is a trick to calculate the total energy. For this, you need to calculate total energies of the atomic fra