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Lybraly

Member

Registered: 2025-07-02

Posts: 1

Enthalpy of formation of inorganic salts by the Orca

Good day, dear Tian Lu!
I have recently become interested in computational chemistry and am trying to learn the Orca program (version 6.0.1). One of the latest tasks I have set is to learn how to determine the standard enthalpy of formation of substances, in particular, inorganic salts. Is it possible, for example, using MOL-CRYSTAL-QMMM (IONIC-CRYSTAL-QMMM does not calculate frequencies) to calculate the standard enthalpy of formation of a solid substance (example, sodium orthophosphate). I suspect that a program like CP2K would be suitable for periodic systems, but I wondered if Orca is capable of performing such calculations. And if so, what level of theory and basis would be most adequate? (I most often use PBE/def2-SVP for optimization and def2-QZVP for frequency calculations). If there are any recommendations on the choice of literature and additional software, please advise. Thank you in advance for your answer! Best regards, Vitaly B.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,012

Website

Re: Enthalpy of formation of inorganic salts by the Orca

Hello, I don't have experience in this feature of ORCA, I always calculate enthalpy of formation of solids using CP2K, which is easiest for this purpose. I think setting up a proper cluster and calculate this quantity using ORCA should be evidently more cumbersome and challenging.