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AO 2 SOThe transformation matrix connecting the symmetry-adapted orbitals (columns of AO2SO) with the atomic orbitals (rows of AO2SO). This matrix multiplied on the left of an SO basis object will transform it to the AO basis (note that the record is misnamed in this respect). This matrix is in general not unitary and frequently not even square. The inverse transformation is given in the AO2SOINV record. Data type: floating point. Dimension: NAO x NSO. Written by: xvmol2ja. For variable definition see: Terms of reference. |
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