Chemist and singer residing in the outskirts of Darwin

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Possible Answers:

DALTON.

Last seen on: The Guardian – Cryptic Crossword No 28,209 – Aug 11 2020

Random information on the term “DALTON”:

Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.

The following table illustrates some of their main capabilities.

† “Academic”: academic (no cost) license possible upon request; “Commercial”: commercially distributed.

‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow simulating systems with lower dimensionality within a supercell. Specified here is the ability for simulating within lower periodicity.

1 The CAMPOS project(which includes Dacapo) states that all code is GPL. The Dacapo distribution contains no license information.

DALTON on Wikipedia