Hessian matrix

[Jesus Lucia]

Hello everyone, 

I am trying to obtain the hessian matrix of a DFT calculation using the hessian module. However, it is not working:

...

hessian

 print

end

...

Do I need to type anything else to obtain it? And do you know where it is printed? Is it printed fully or just the lower triangle since it is symmetric?

Regards,

Jesús.

[Edoardo Aprà]

The Hessian matrix is printed by default.

[Jesus Lucia]

Hello

The Hessian matrix is given in a binary with extension .hess. However, I do need the elements of the Hessian matrix, which are not printed by default at least in my calculations.

[Jesus Lucia]

I know that It is printed un binary but I am not getting the hessian printed un the output ir any other file.

Jesús 

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[Edoardo Aprà]

The input file you provided uses task dft energy, while computation of the hessian requires

task dft hessian

or

task dft frequencies

More details at

https://nwchemgit.github.io/Hessians-and-Vibrational-Frequencies.html

or

https://nwchemgit.github.io/search.html?q=hessian

[Shuqiang Niu]

Hi,

You may get it using:

driver

   print hvecs

end

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