This is a small project to get thermochemistry of CO3 and other small species into RMG.

Geometries were created in GaussView and saved as Gaussian .gjf files. Cartesian coordinates were transferred into CanTherm input .dat files, along with vibrational frequencies.

The CanTherm output files are then processed by a python script to combine them into RMG syntax, and to change the H298 values, which are stored or calculated in combine.py.

The .chemgraph files, in RMG syntax, must start with the species name, and end with a blank line. Only species with a valid chemgraph are included in the library, others are commented out.

To run the calculations, just type 'make'. (The makefile must have the correct path to your CanTherm installation, which is currently assumed to be adjacent to your working directory)

The results end up in Library.txt and Dictionary.txt

-- For CO3 isomers: Data is from the paper by Mebel et al. [1]. Geometries are from Figure 1. Vibrational frequencies from the supplementary material. H298 values are derived from the relative energies given in the paper.

For C3Hn species: Geometries from [2] and frequencies from [3]. H298 values from a mixture of the two.

[1] A. M. Mebel, M. Hayashi, V. V. Kislov, and S. H. Lin. Theoretical Study of Oxygen Isotope Exchange and Quenching in the O(1D) + CO2 Reaction. The Journal of Physical Chemistry A, 108(39):7983–7994, September 2004. http://dx.doi.org/10.1021/jp049315h

[2] J. Aguilera-Iparraguirre, A. Daniel Boese, W. Klopper, and B. Ruscic. Accurate ab initio computation of thermochemical data for C3Hx (x=0,...,4)(x=0,...,4) species. Chemical Physics, 346(1-3):56–68, May 2008. http://dx.doi.org/10.1016/j.chemphys.2008.01.057

[3] T. L. Nguyen, A. M. Mebel, and R. I. Kaiser. A Theoretical Investigation of the Triplet Carbon Atom C(3P) + Vinyl Radical C2H3(2A’) Reaction and Thermochemistry of C3Hn (n = 14) Species. The Journal of Physical Chemistry A, 105(13):3284–3299, April 2001. http://pubs.acs.org/doi/abs/10.1021/jp003224c