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