Forcefield-step

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2023.9.13

* Parameters for TFSI - bis[(trifluoromethyl)sulfonyl]imide

2023.9.8

* cyclopropane -CH2-, -CHR-, and -CR2-
* hexafluorobenzene
* difluorobenzene
* bromobenzene
* iodobenzene
* thiophenol
* alkyl nitriles
* nitroalkanes
* nitrobenzene
* methylene in phenylacetonitrile
* corrections to methylene nitrile anion

2023.9.7

2023.9.6

* The Lennard-Jones repulsive term added to the F-P-F angle was too weak, allowing the
structure to get trapped in a symmetric state with ~40º angles.

2023.8.27

* The SHAPES-type simple fourier potential used for octahedral complexes has a fals
minimim at 0º. Added a LJ 1/R^12 repulsive term between the two end atoms of the
angle to prevent small angles. This required using tabulated potentials in LAMMPS.

2023.5.1

* Fixed a typo in the angle type unit line which caused a crash

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