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freebsd-ports/science/2dhf/pkg-descr
Maho Nakata b235f9c920 Added a Numerical Hartree-Fock Program for Diatomic Molecules.
This program package calcluates virtually exact solution of the
Hartree-Fock and Hartree-Fock-Salter equations for diatomic
molecules (distributed under GPL).
2003-07-24 09:50:24 +00:00

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A Numerical Hartree-Fock Program for Diatomic Molecules
The program finds virtually exact solution of the Hartree-Fock
and Hartree-Fock-Slater equations for diatomic molecules. The
lowest eigenstates of a given irreducible representation and
spin can be obtained. Distributed under GPL.
WWW: http://staff.csc.fi/~laaksone/Num2d.html