frequencies and rotational constants, is specified in an A type array. property that represents a quantity that is a matrix such as a Hessian, is specified to be For types that have associated units, (e.g., vibrational matrix. property frequencies, rotational constants, and zero point energy (ZPE)) the units are specified as an attribute of or Unitless quantities such as spin array scalar. multiplicity, symmetry number, or frequency scale factor, are specified to be Table 1 gives the values of (i.e., property attributes) currently scalar. dictRef recognized by MESMER, specifies whether they are or and scalar array, specifies the presently available in MESMER. units Another property that requires further information is the property. me:hessian This property allows a Hessian to be read which can be analysed to determine the vibrational frequencies instead of entering them using or when the me:vibFreqs elimination of frequencies due to internal rotational is required (see section 11.2.3). A typical specification might be: <matrix matrixType="squareSymmetricLT" rows="42" units="kJ/mol/Ang2"> The keyword specifies the matric type and how it is stored. In the case matrixType of a Hessian it must be symmetric, but can be specified by either by the triangular elements (squareSymmetricLT) or the upper triangular elements (squareSymmetricUT), in both cases including the diagonal. The property, and the related properties, me:ZPE me:Hf0, specify the location of potential energy surface features. Discussion of me:Hf298, these important keywords is deferred to section 7.3.1.1. or Available input dictRef scalar array units or kJ/mol kJ per mol or cm-1 wavenumber me:ZPE Scalar or kcal/mol kcal per mol or Hartree au me:Hf0 Scalar as above Scalar as above Me:Hf298 Scalar as above or me:rotConsts Array cm-1 amuA^2 me:symmetryNumber Scalar unitless, no units specification me:frequenciesScaleFactor Scalar unitless, no units specification me:vibFreqs Array cm-1 me:MW Scalar Amu
frequencies and rotational constants, is specified in an array. A property type that represents a quantity that is a matrix such as a Hessian, is specified to be matrix. For property types that have associated units, (e.g., vibrational frequencies, rotational constants, and zero point energy (ZPE)) the units are specified as an attribute of array or scalar. Unitless quantities such as spin multiplicity, symmetry number, or frequency scale factor, are specified to be scalar. Table 1 gives the values of dictRef (i.e., property attributes) currently recognized by MESMER, specifies whether they are scalar or array, and specifies the units presently available in MESMER. Another property that requires further information is the me:hessian property. This property allows a Hessian to be read which can be analysed to determine the vibrational frequencies instead of entering them using me:vibFreqs or when the elimination of frequencies due to internal rotational is required (see section 11.2.3). A typical specification might be: <matrix matrixType="squareSymmetricLT" rows="42" units="kJ/mol/Ang2"> The keyword matrixType specifies the matric type and how it is stored. In the case of a Hessian it must be symmetric, but can be specified by either by the triangular elements (squareSymmetricLT) or the upper triangular elements (squareSymmetricUT), in both cases including the diagonal. The me:ZPE property, and the related properties, me:Hf0, me:Hf298, specify the location of potential energy surface features. Discussion of these important keywords is deferred to section 7.3.1.1. dictRef scalar or array Available input units me:ZPE Scalar kJ/mol or kJ per mol cm-1 or wavenumber kcal/mol or kcal per mol Hartree or au me:Hf0 Scalar as above Scalar as above Me:Hf298 Scalar as above me:rotConsts Array cm-1 or amuA^2 me:symmetryNumber Scalar unitless, no units specification me:frequenciesScaleFactor Scalar unitless, no units specification me:vibFreqs Array cm-1 me:MW Scalar Amu
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