Angular momentum eigenfunctions for many-electron calculations

Abstract We discuss a modular and efficient FORTRAN program to generate many-particle jj-JM and L 2 eigenfunctions obtained as projections of a single ordered Slater determinant built up from symmetry-adapted one-electron functions. Interacting spaces useful in calculations beyond Hartree-Fock are considered. In combination with other modules described in the previous and in four further papers this program can be used to generate all symmetry-eigenfunctions needed in atomic electronic structure calculations.

[1]  A. Bunge,et al.  Symmetry-eigenfunctions for many-electron atoms and molecules: A unified and friendly approach for frontier research and student training , 1989, Comput. Chem..

[2]  R. Zare,et al.  RELATIVISTIC AND NON-RELATIVISTIC CONFIGURATION INTERACTION CALCULATIONS FOR ATOMS HAVING A CLOSED CORE AND TWO VALENCE SPIN-ORBITALS. , 1984 .

[3]  P. Löwdin.  Angular Momentum Wavefunctions Constructed by Projector Operators , 1964 .

[4]  Gerardo Cisneros,et al.  Spin eigenfunctions for many-electron calculations , 1989, Comput. Chem..

[5]  K. Ruedenberg,et al.  Implementing the SAAP Formalism. II. Simultaneous Eigenfunctions of L2 and S2 by Direct Diagonalization , 1972 .

[6]  H. Schaefer,et al.  Construction and use of atomicL-S eigenfunctions , 1968 .

[7]  Gerardo Cisneros,et al.  Modular libraries and literate programming in software for ab initio atomic and molecular electronic structure calculations , 1988, Comput. Chem..

[8]  A. Bunge,et al.  Symmetry eigenfunctions suitable for many-electron theories and calculations. I. Mainly atoms , 1973 .

[9]  A. D. McLean,et al.  Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction , 1973 .

[10]  A. Hibbert,et al.  A more efficient version of the weights and NJSYM packages , 1984 .

[11]  Carlos F. Bunge.  Schmidt orthonormalization of a basis expressible both as linear combinations and as projections of orthonormal primitive functions , 1989, Comput. Chem..

[12]  A. Bunge,et al.  Eigenfunctions of spin and orbital angular momentum by the projection operator technique , 1971 .