Kazufumi Ohkawa

構造つきのテーブルの説明

2

jupyterを使った構造付きのテーブルの描画方法など基本的な事柄を最初の方に入れておくほうがよいですね。

I wonder if psikit displays a version like this. psikit.__version__

Capability of calculating IP and EA

1

I wish psikit will be able to calculate ionization potential(IP) and electron affinity(EA)

default basis sets is too heavy

2

I think aug-cc-pvdz is not suitable for default basis sets. How about 6-31G* or 6-31G**? `run_sapt(self, basis='aug-cc-pvdz'`

SAPT makes extra directories and files

1

SAPT makes the plot, fsapt directories. they should be temporary and be removed after calculation

Now pygamess only supports local calculation. HOSTLIST supporting allows for remote execution.

Hi, The cpu_count method is now Mac OS compatible. It would be helpful if you could import the code. ref: https://stackoverflow.com/questions/74048135/alternatives-to-os-sched-getaffinity-for-macos