Author Topic: Angle between two bonds  (Read 4064 times)

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Offline Dipankar Saha

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Angle between two bonds
« 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 


Offline Petr Khomyakov

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Re: Angle between two bonds
« Reply #1 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.