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The transformation matrix connecting the atomic orbitals (columns of FULLAOSO) with the symmetry-adapted orbitals (rows of FULLAOSO). This matrix multiplied on the left of an AO basis object will transform it to the SO basis. This matrix is in general not unitary. This matrix differs from AO2SOINV 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 FULLSOAO 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 03:27 PM
CFOUR is partially supported by the U.S. National Science Foundation.