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Technical
- The implementation is based upon a highly optimized
numerical integration scheme for the evaluation
of matrix elements of the Fock
operator, property integrals involving the charge density, etc.
The code has been vectorized and parallelized.
- Basis functions are Slater-Type Orbitals (STOs).
A database is available with several basis sets for each atom in the
periodic table of elements.
- The Coulomb potential is evaluated via an accurate
fitting of the charge density with so-called
fit functions, which are Slater-type exponential functions centered on the atoms.
The fit functions are included in the database files.
- A frozen core facility is provided for an efficient
treatment of the inner atomic shells.
- Extensive use is made of point group symmetry.
Most of the commonly encountered symmetry groups are available.
- Linear scaling techniques are used to speed up
calculations on large molecules
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