QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on February 26, 2019, 08:15

Title: Angle between two bonds
Post by: Dipankar Saha on February 26, 2019, 08:15

Hi,

1) How can we measure the angle between two bonds?

2) @ ATK_
     do we have hybrid methods like B3LYP?

Best_
Dipankar 

Title: Re: Angle between two bonds
Post by: Petr Khomyakov on February 26, 2019, 10:35

There is a quite advanced measure tool in QuantumATK's Builder and Viewer, just click on the button as shown in the png file enclosed, and then choose what you want to measure: bond length, angle or dihedral.

In QuantumATK, there is no other hybrid functional  but HSE, implemented for plane-wave calculations.