What are the fundamental equations needed to run a DFT calculation in Turbomole software?

Additi roy chowdhury @Additi_Roy_chowdhury

05 May 2017 1 4K Report

i.e. the basis equations for geometry optimizations and energy calculations. The equations given for the energy in DFT in the turbomole manual are indeed very less. I need to know the equations in details.

Ruben Guerrero

Hi,

I though that you can start reading this reference:

R. Ahlrichs; F. Furche; S. Grimme.

Comment on ``Assessment of exchange correlation functionals''.

Chem. Phys. Lett., 325(1-3), 317-321, (2000).

For more specific information for the particular exchange-correlation functionals that you are using the following link could be of help:

http://www.turbomole-gmbh.com/manuals/version_6_0/DOK_HTML/node139.html

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