mizu-bai / Gaussian-Amesp

Gaussian-Amesp

Gaussian-Amesp

大师大法好！

Introduction

Gaussian-Amesp is a solution for invoking Amesp from Gaussian, which means one can do optimization, frequencies, or even irc tasks using the algorithms from Gaussian and at the levels supported by Amesp.

Usage

To use this script gamesp.py, these softwares have to be installed.

• Gaussian
• Amesp
• Python3

Then a Amesp input template should be given with the name of template.aip. Here is an example of B3LYP-D3BJ/6-31G** level. The xyz section is unnecessary.

% npara 10
% maxcore 2000
! B3LYP D3BJ 6-31G**

Then a Gaussian input file should be put under the same directory with template.inp. In the Gaussian input file, the method and basis set should be replaced by python3 -u /path/to/gamesp.py, since Gaussian serves as an optimizer here. When Gaussian input file and Amesp template file are prepared, run this task like normal Gaussian task.

Currently, this script can parse the output of energy, dipole, force, and hessian from Amesp output. If you will use methods without analytical hessian and need to calculate frequencies, write freq=num in Gaussian will work. In this case, Gaussian will call Amesp to calculate force, and Gaussian will use these force data to calculate hessian, then you can obtain the frequencies.

Example

Here is an example of ts and irc tasks of CH3CN <-> CH3NC reaction under examples/CH3CN.