Complex-scaled Hartree–Fock wave functions for the frozen core: A B spline approach Original Research Article

We present the construction of the complex scaled valence one-electron orbital wave function in the Hartree–Fock approximation with a frozen core in terms of B splines. The theoretical method is discussed, and instructions for use of the accompanying computer program, which also calculates complex scaled energies as well as conventional non-complex scaled wave functions and energies, are given. The programs are written in standard FORTRAN 77. They use the NAG library and the publicly available libraries SLATEC, LAPACK and BLAS.