sodelab / SI_CO2Trimers

SI documentation for the journal article entitled, "Exploring the anharmonic vibrational structure of CO2 trimers."

SI

Jesus Ruiz, Kyle Misa, Arabi Seshappan, Murat Keceli, and Olaseni Sode, 'Exploring the anharmonic vibrational structure of CO2 trimers' Supporting Information

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Directory structure

project
│   README.md
│
└───barrel
│   └───coord
│   │       NC_TRANS
│   │       barrel.xyz
│   │       barrel.zmat
│   │
│   └───vci
│       │   vci-1.txt
│       │   vci-2.txt
│       │   vci-3.txt
│       │   vci-4.txt
│       │   vci-5.txt
│       │
│       └───max1
│       └───max2
│       └───max3
│       └───max4
│       └───max5
│
└───cyclic
    └───coord
    │       NC_TRANS
    │       cyclic.xyz
    │       cyclic.zmat
    │
    └───vci
        │   vci-1.txt
        │   vci-2.txt
        │   vci-3.txt
        │   vci-4.txt
        │   vci-5.txt
        │
        └───max1
        └───max2
        └───max3
        └───max4
        └───max5

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coordinate transformation file required for the NITROGEN vibrational structure routines; a linear transformation coefficients are included in the file in space delimited lines for each row of [T t], according to the following equation,

\vec{q}' = {\bf T} \vec{q} + \vec{t}.

NC_TRANS

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cartesian coordinates of the trimer structures

*.xyz

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z-matrix coordinates of the trimer structures

*.zmat

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list of VCI energy levels at different approximations according to the VCI-(k) method

vci-?.txt

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list of VCI coefficients, in paratheses, for each VCI energy level with respect to the VSCF wavefunctions

VCI_MODES*.dat

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