Is there any software for modelling new organic compounds?

12 December 2019 1 7K Report

Which software do You recommend for modelling new organic compounds (especially semiconductive and conductive). Is there any software like this?

Thank You for answers in advance.

Jürgen Weippert

"Modelling" is a rather general term. Since you also mention conductivity, I suppose you want to know their electronic structure in the bulk since that is a prerequisite for that assessment. For that you can use VASP or any other software in this link:

https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software

for which the column "periodic" is green.

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