Gaussian

Memory Requirements for Parallel Calculations

%Mem=128MW                           Memory required by each multiprocessor.
%NProcShared=2                       Use two shared memory processors on each multiprocessor computer.
%LindaWorkers=sysa,sysb,sysc,sysd    Specify the four Linda workers: all multiprocessor system.

增加%Mem的值可以改善计算性能，Gaussian默认分配256MB内存来进行计算。多核共享内存并行计算时，%Mem值被%NProcShared值放大进行高效计算。

%Mem=4GB %NProcShared=2

注意：上述组合会请求共8GB的内存。

Functional

GD3, GD3BJ

Add the D3 version of Grimme’s dispersion with the original D3 damping function (with Becke-Johnson damping) .

EmpiricalDispersion=GD3BJ
EmpiricalDispersion=GD3

Useful references:

Setting for Gaussian, Efficiency Consideration (Gaussian, tips, efficiency consideration.pdf @gdrive)

Gaussian Convergency

Show the predicted change in Energy and Maximum Force:

cat outputfile.log |grep "Maximum Force  " -A 5 -B 1