高斯

$ cd ~
$ tar xf Avx2.tar.gz
$ mkdir gaussian
$ mkdir gaussian/scratch
$ mv Avx2/g16/ gaussian
$ chmod -R 750 gaussian/g16
$ chmod +x gaussian/g16/*
$ export g16root=$HOME/gaussian
$ export GAUSS_SCRDIR=$g16root/scratch
$ source gaussian/g16/bsd/g16.profile
# 测试，出现如下信息，表示安装成功
$ g16
 Entering Gaussian System, Link 0=g16

cp g16/tests/com/test0001.com .
g16 < test0001.com |tee test0001.out

echo "export g16root=$HOME/gaussian" >> ~/.bashrc
echo "export GAUSS_SCRDIR=$g16root/scratch" >> ~/.bashrc
echo "source gaussian/g16/bsd/g16.profile" >> ~/.bashrc