Supplementary material: Non-resonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations

Supplementary material to the manuscript: A. Y. Adam, P. Jensen, A. Yachmenev, S. N. Yurchenko, Non-resonant Raman spectra of the methyl radical ¹²CH₃ simulated in variational calculations, J. Chem. Phys., submitted

Please note, in the version 1 of the dataset following files have mistaken data: ch3_alpha.dat, ch3_alpha.par, andmain.f90. These are now fixed in the version 2.

Contains several files

1. Makefile, main.f90, accuracy.f90, xy3_alpha.f90 - Makefile and Fortran 90 source code files for computing the electric polarizability tensor of CH3. 
   To compile the program: type make
   To run: ./main.x ch3_alpha.par ch3_alpha.dat >ch3_alpha.out
    
2. ch3_alpha.dat - ASCII file containing molecular Cartesian coordinates and reference (ab initio computed) values of polarizability tensor (everything is in atomic units). Each line correspond to a different molecular geometry, Cartesian coordinates are listed in the following order: x(C), y(C), z(C), x(H1), y(H1), z(H1), x(H2), y(H2), z(H2), x(H3), y(H3), z(H3). Starting from the column no. 13, the values of polarizability tensor elements are listed, the order is: alpha_xx, alpha_xy, alpha_xz, alpha_yx, alpha_yy, alpha_yz, alpha_zx, alpha_zy, alpha_zz. The last column contains the reference electronic energy in cm^-1.
    
3. ch3_alpha.par - ASCII file containing parameters of symmetry-adapted analytical functions used to represent the polarizability tensor.
    
4. ch3_alpha.out - output file contains Cartesian coordinates of atoms, computed from analytical functions polarizability tensor (only symmetric elements), deviations from the reference data, and reference energy.
    
5. CH3_RAMAN_R0_R2_JMAX20 and CH3_RAMAN_R0_R2_JMAX20: Raman line list for CH₃.
   
   CH3_RAMAN_R0_R2_JMAX20 contains Raman transitions in the following form:
   -------------------------------------------------------------------------------
   Bytes  Format        Label  Explanations
   -------------------------------------------------------------------------------
   1-  9  i9              ---    N'    Upper state ID number (refers to a state in file CH3_RAMAN_R0_R2_JMAX20)
   10- 18  i9           ---    N"    Lower state ID number (refers to a state in file CH3_RAMAN_R0_R2_JMAX20)
   47- 68  f10.4      ---    nu   Transition wavenumber, in units cm-1
   47- 68  f22.16    ---    A     R0^2 matrix element, in units [(ea0)^2/E_h]^2
   80- 101 f22.16   ---    A     R2^2 matrix element, in units [(ea0)^2/E_h]^2
   -------------------------------------------------------------------------------
   
   CH3_RAMAN_R0_R2_JMAX20 
   -------------------------------------------------------------------------------
   Bytes Format   Label  Explanations
   -------------------------------------------------------------------------------
   2- 3   i2        ---   J       [0/40] J-quantum number J is the total angular momentum excluding nuclear and electronic spin
   6- 14  i9       ---   N      State ID number, non-negative integer index, starting at 1
   17- 19  a3    ---   G      Total state symmetry in D3h(M), Gamma = A1', A2', E', A1", A2", E"
   23- 32  i12   ---  E       State energy term value in cm-1
   36- 38  i2     ---   Gr     Rotational component  symmetry in D3h(M)
   40- 42  i3     ---   K      [0/85] Projection of J onto z axis of molec., in units of hbar
   44- 45  i2     ---   Pr     [0/1] Rotational parity tau, defined as (-1)^tau
   51- 53  a3    ---   Gv    Vibrational component  symmetry in D3h(M)
   54- 57  i2     ---   n1     TROVE vibrational quantum number for C-H1 local model stretch
   58- 61  i4     ---   n2     TROVE vibrational quantum number for C-H2 local model stretch
   62- 65  i4     ---   n3     TROVE vibrational quantum number for C-H3 local model stretch
   66- 69  i4     ---   n4     TROVE vibrational quantum number for Ea symmetry-adapted CCH local mode bend
   70- 73  i4     ---   n5     TROVE vibrational quantum number for Eb symmetry-adapted CCH local mode bend
   74- 77  i4     ---   n6     TROVE vibrational quantum number for out-of-plane (umbrella-type) bending mode
   81- 85  f5.3  ---   C^2   [0/1] Largest coeffcient.
   -------------------------------------------------------------------------------