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A finite difference Hartree-Fock program for atoms and diatomic molecules. (English) Zbl 1302.81006
Summary: The newest version of the two-dimensional finite difference Hartree-Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree-Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities ($$\alpha_{zz}$$, $$\beta_{zzz}$$, $$\gamma_{zzzz}$$, $$A_{z,zz}$$, $$B_{zz,zz}$$) of atoms, homonuclear and heteronuclear diatomic molecules and their ions via the finite field method, perform DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method, perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and take account of finite nucleus models. The program is easy to install and compile (tarball+configure+make) and can be used to perform calculations within double- or quadruple-precision arithmetic.
##### MSC:
 81-04 Software, source code, etc. for problems pertaining to quantum theory 81Q05 Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics 65M06 Finite difference methods for initial value and initial-boundary value problems involving PDEs
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