Coalescence-Kick1

Unofficial Document for Coalescence-Kick

Install

You can git clone this repository or Download zip & extract

Then simply run gcc -lm PeriodicTable.c kick.c -o <executable_file_name>

Usage

A typical working directory structure could be like this

Working_Dir
├── Executable                  # The executable you just compile
└── INS                         # Instruction file, you can modify the origin one but keep the name 

Then run the executable(e.g. .\kick.exe)

Then you will find that the outputs is soooooooooooooooooooooooooooooooo long so I prefer to .\<executable> > logs.txt, you can easily debug your INS file by reading the text

It will generate a lots of gaussian input files if works perfectly, use Gaussian to run them. Here's a script to boost your workflow Gaussian-Automator

Detailed INS file format

For reference only, please read & debug the code when needed. Sample: INS

I add indents when need, but please remember, DO NOT leave any leading space in each line

title <title: string>
gap <float>  
box <x: float> <y: float> <z: float> 
atoms  <Fragment or Atom: string> <Count: int> [ <Fragment or Atom: string> <Count: int> ... ]
pop <int>
restart <int #Seems unused>
memory <MB: int> <Cores: int>
header
<Gaussian Header in one line, strat w/ #: str>
<Charge: int> <Multiplicity: int>
<Fragment: str>
<Atom: int>      <x: float>    <y: float>    <z: float>
[ 
    <Atom: int>      <x: float>    <y: float>    <z: float> 
    ... 
]
[ 
    <Atom: int>      <x: float>    <y: float>    <z: float>
    [ 
        <Atom: int>      <x: float>    <y: float>    <z: float> 
        ... 
    ]
  ...
]


[
    >TAIL <YOU CAN LEAVE COMMENT HERE>
    <Gaussian Input tails: string>
    >ENDTAIL <YOU CAN LEAVE COMMENT HERE>
]

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Ref: Averkiev, B. B. Ph.D. Thesis, Utah State University, Logan, UT, 2009.