Accuracy, Timing and General Applicability of the MRD-CI Method

摘要: The configuration interaction method is generally acknowledged to be a quite useful means of obtaining correlated wavefunctions and energies for the electronic states atoms molecules. theory behind this approach very straightforward but in applying it practical problems chemical interest certain computational arise, particularly if desired extend calculations limit full CI large AO basis. In essence all involves formation matrix representation non-relativistic Hamiltonian (within framework Born-Oppenheimer Approximation [1]), followed by solution associated secular equation (diagonalization).