MCSCI Calculations

The folder features six files, a two channel calculation (c2L80) and a seven channel calculation (c7L80). Each of these calculations were done at three geometries, (g1d1, g1d15, g1d2) which correspond to bond lengths (1.1, 1.15, and 1.2 Å).The matrix elements are in text files where each line contains one matrix element of the form:State, M_initial, M_target, DEAU, TKIN, L_ele, M_ele, Mu_dipole, Type, Element, ipmT, whereState - ion state labelM_initial - azimuthal quantum number of the initial neutral target stateM_target - azimuthal quantum number of the remaining ionic stateDEAU - ionization potential of the state in atomic unitsTKIN - asymptotic photoelectron momentum in atomic unitsL_ele - asymptotic orbital angular momentum of the photoelectronM_ele - azimuthal quantum number of the photoelectronMu_dipole - azimuthal quantum number of the dipole operatorType - 1 for the dipole length form and 2 for the dipole velocity formElement - Real and imaginary parts of the dipole matrix elementsipmT - for the sigma final total state with M_target+M_ele = 0, gives the +/- symmetry of the state. For other non-Sigma total states this variable is set to zero<br>In the program used to perform the calculations, the matrix elements are written as<br><br>In this form the azimuthal quantum numbers then satisfy:M_initial = Mu_dipole + M_target + M_eleThe photon energy in eV is given by(DEAU + (1/2)*TKIN*TKIN)*27.21161Note that the matrix elements are not necessarily ordered by energy so you should first sort by the asymptotic photoelectron kinetic energy.The amplitudes are partial-wave expanded in complex valued spherical harmonics as in Eq. (40) of Phys. Rev. A 25, 2572 (1982).