make_projections

This helper tool of a TUNNEX is an interface to Gaussian09/16 to facilitate the projected frequency computation from IRC forward and reverse output files.

How to use

make_projection always needs intrinsic reaction coordinate (IRC) gaussian computations in the forward and reverse direction. An IRC computation only needs the transition state (TS) as input and an direction indicator (keyword: phase; see Gaussian Manual).

Recommended Keywords

We recommend to use the following Keywords:

#p method/basis-set IRC=(CalcFC,Forward/Reverse,MaxPoints=1000,MaxCycle=100,Recalc=5,phase=(1,2,3,4)) 

• #p is mandatory in order to make it work. Without it is possible that make projection breaks.
• CalcFC can be replaced by ReadFC with the checkpoint file pointing towards an frequency computation of the TS
• Adjust phase and direction accordingly. See gaussian manual
• If the IRC cannot be computed, e.g. very small movement from starting material to product, we recommend to use StepSize=1

Features

• Extract and combine IRC forward and reverse path into a text file (default).
• Generate projected frequency computation from IRC path. (default)
• Generate execution script for projected frequency computation (-e/--execute flag)
• Extract zero-point energies from projected frequency computation and combine them with the reaction coordinate. (-g/--harvest flag)

For more options type:

make_projections --help

How to compile

Prerequisites

• Boost with option and regex library
• NCurses with c++ bindings (optional)

Build System

make_projection relies on the cmake > 2.6 build system. It is recommended to do the following:

git clone https://github.com/prs-group/make_projections make_projections
cd make_projections
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=**PREFIX** -DWITH_NCURSES=no
make 

Ncurses is optional and is by default disabled. The CMAKE_INSTALL_PREFIX can be set to the location of choice. Ask your system administrator to install it for all users in the default location /usr/local. For more information see: cmake: Useful Variables.

How to install

After compilation just enter:

make install

Please make sure the CMAKE_INSTALL_PREFIX/etc directory exists before running make_projection for the first time. Make_projection will ask you for the default gaussian submit command where %s is replaced by the job input name. The user is then for the default file extension of the gaussian output file. A config file is then created in CMAKE_INSTALL_PREFIX/etc/config.yml

If you want to compute high level single points you should edit the config.yml file. The syntax for the generation of input file and the extraction of the energy is described in the config file.