potential energy curve

繪製Potential energy curve

以H2 + H → H + H2 reaction為例

1.先創立input file，確定要掃描的範圍

potential energy curve1

2.進行計算後，打開out file，尋找potential surface的資訊

potential energy curve2

3.打開OriginPro，將data放入OriginPro

potential energy curve3

4.點選 plot -> contour -> color fill 產生Potential energy curve

 

5.關掉 Speed Mode is on ，Graph > Speed Mode >將Speed mode 按 off

 

6.調整圖片，即可得到類似下方圖片

potentialenergycurve5