The LISTi method has been implemented in ADF2012 following the paper by Y.K. Chen and Y.A. Wang [432]. This method is invoked by specifying a single LISTi keyword in the SCF block.
SCF LISTi ... End
Even though the keyword does not take any arguments, the number of vectors to store specified in the DIIS keyword also applies to LISTi. This number is a very important parameter and it is worthwhile increasing or decreasing it in case of SCF convergence problems. A word of caution: do not just blindly increase the number for every system. Testing showed that a large number breaks convergence for some, mainly small, systems.
Our tests show that LISTi performance is similar to A-DIIS although sometimes it may require fewer or more steps to converge. A nice feature of LISTi is that the algorithm used in it scales better in parallel because it does not require evaluation of the [F,P] commutator.
