The Scf Program Parallelization And Transition Metal Molecules Iro Spectrum

This paper contains two parts:one is to calculate the spectrum of the transition metal molecule iridium monoxide IrO. The other is to develop the parallel SCF code.In chapter 1, the theoretical method of quantum calculation such as HF method and Poster HF method has been introduced. The theoretical basis of the spectrum also is given. In post HF method main contains MRCI and CASPT2.In chapter 2, the spectrum calculations of transition metal molecule IrO are given. In calculations, the CASSCF method is used to obtain the optimized orbital with the CASPT2 method to deal with dynamical correlation.In chapter 3, the background of high performance calculation has been introduced. The history of parallel computer has been given and the design of parallel program has also been discussed.In chapter 4, the parallel implementation of self consist filed method program has been introduced. The C60 molecule and C12H24 molecule has been tested in deep 7000 computer with thousands of CPU cores.