CFOUR_OCCUPATION

Specifies the orbital occupancy of the reference function in terms of the occupation numbers of the orbitals and their irreducible representations. The occupancy is specified by either NIRREP or 2*NIRREP integers specifying the number of occupied orbitals of each symmetry type, where NIRREP is the number of irreducible representations in the computational point group. If there are no orbitals of a particular symmetry type a zero must be entered. If the reference function is for an open-shell system, two strings of NIRREP occupation numbers separated by a slash are input for the \(\alpha\) and \(\beta\) sets of orbitals. An example of the use of the OCCUPATION keyword for the water molecule would be OCCUPATION=3-1-1-0. For the \(^2A_1\) water cation, an open-shell system, the keyword would be specified by OCCUPATION=3-1-1-0/2-1-1-0. It should be noted that the xvmol integral program orders the irreducible representations in a strange way, which most users do not perceive to be a logical order. Hence, it is usually advisable initially to run just a single point integral and HF-SCF calculation in order to determine the number and ordering of the irreducible representations. The occupation keyword may be omitted, in which case an initial orbital occupancy is determined by diagonalization of the core Hamiltonian. In many cases, HF-SCF calculations run with the core Hamiltonian guess will usually converge to the lowest energy HF-SCF solution, but this should not be blindly assumed. (Default: The occupation is given by the core Hamiltonian initial guess). Psi4 Interface: The arrays above are specified in PSI as (white space tolerant) [3,1,1,0] and [[3,1,1,0],[3,0,1,0]].

• Type: array

• Default: No Default