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Use Of Localized Orbitals

Localized orbitals can be obtained after a HF-SCF calculation using the Pipek-Mezey scheme.

It is possible to perfom with these localized orbitals local MP2 calculations for energies, dipole moments, polarizabilities, and NMR chemical shifts using a corresponding (inefficient) pilot implementation (not available in the current release).

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Page last modified on January 15, 2009, at 08:25 PM
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CFOUR is partially supported by the U.S. National Science Foundation.