Amesp

Installation

Amesp is an easy-to-use software, after get the binaries, the user needs to add the name of the directory where the executable files are placed to your PATH environmental variable, for example:

export PATH=$PATH:/opt/Amesp/Bin
export KMP_STACKSIZE=4G
ulimit -s unlimited

Running Amesp

To run the Amesp you can use the command as follow:

amesp <input> <output>

or write amesp <input>, then it will create a output file with the same main file name as the input file.

Quick start example

Here is a quick start example, please refer to the /Amesp/Example file for more examples：

% npara 4
% maxcore 1000
! b3lyp def2-SVP D3BJ opt freq
>xyz 0 1
 N            1.20237169    0.76811388    0.00000037
 H            1.68575703   -0.17839889   -0.00000014
 H            1.68624551    1.24109381    0.81953316
 H            1.68624381    1.24109377   -0.81953339
end

Copy the above example to the file test.aip, and then run:

amesp test.aip test.aop