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FULLSOAO

FULLSOAO

The transformation matrix connecting the symmetry-adapted orbitals (columns of FULLSOAO) with the atomic orbitals (rows of FULLSOAO). This matrix multiplied on the left of an SO basis object will transform it to the AO basis. This matrix is in general not unitary. This matrix differs from AO2SO in that it is always a full square - it includes in the SO basis, functions such as spherical harmonic contaminants, which are deleted in the computational basis. The inverse transformation is given in the FULLAOSO record.

Data type: floating point. Dimension: NAO$\times$NAO. Written by: xvmol2ja.

For variable definition see: Terms of reference.

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Page last modified on June 14, 2011, at 05:27 PM
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CFOUR is partially supported by the U.S. National Science Foundation.