Gaussian-TS-FastIRC

Optimize transition state structure down imaginary frequency in the style of IRC but without the total reaction coordinate, this will only run opt on the structure moving along the imaginary frequency

Manual Installation

1. To install manually, type

   cp firc_script.sh firc_script
   

   then

   chmod +x firc_script
   

2. cd /home/user open .bashrc vi .bashrc then under "# User specific aliases and functions", type in

   alias firc='/path/to/firc_script'
   

   make sure to select the chmodded file. This alias can be customized such as alias fastirc='/path/to/firc_script'
   Or alternatively, you can just write the alias to source the .sh file, its the same thing
   
   

How to Use

Simple as sourcing the script with transition state log file that have frequency calculated. If the script cannot find imaginary frequency it will exit.

firc ts-log-with-freq.log

This will generate a directory named firc_inp which contain the inp file of the opt job, for you to run it in the fashion of your server.

Input File Specification (Opt Job)

Within firc_optinp.txt will be input file specification on how your input file would look like. The format is the same as normal Gaussian input file. Additional job such as freq may be added, extra parameters like solvation or EmpiricalDispersion could be added as desired, output format could be modified.
DO NOT MODIFY THE NUMBER OF LINES, the script reads from line 2 to 10 of that file

Example firc_optinp.txt

this is an example of nproc=4 and 12GB of memory with PBEPBE/def2SVP level of theory

### Begin inp file specification ###
%chk file will automatically be named firc_forward/firc_reverse.chk
%NProc=4
%mem=12GB

#p PBEPBE/def2SVP opt gfinput pop=full

	Title

0 1

### End inp file specification DO NOT MODIFY LINE NUMBERING ###