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ESS
There are plenty of software that will run DFT and wavefunction calculations. We call them electronic structure software (ESS). Here we lost only those supported by ARC.
Gaussian is a licensed software by Gaussian Inc., and it’s probably the most known software in the field and perhaps the most frequently used. It is knows for its excellent geometry optimization algorithm, and for its robust composite methods such as G3, CBS-QB3, and G4. Gaussian Inc. does not allow users to publish ant performance-related results of its software (i.e., we’re not allowed to report the time it took to perform a specific job). Many institutions were banned by Gaussian for violating this demand. Gaussian can perform, amount many things, DFT, CI, and CC computations. The current version of Gaussian is called g16 (from 2016), we have g09 (from 2009) on the Atlas and Zeus servers. Gaussian has a viewer called GaussView which was developed by a 3rd party for Gaussian inc., and allows to visualize 3D structures, manipulate them, and even run Gaussian from this GUI.
QChem is an excellent software, and it supports one of the best DFT methods yet, wb97m-v. IQmol is a viewer software that works great with QChem files, and it’s free to use (open-source). Our experience is that QChem is less good for IRC calculations, and Gaussian a better option.
Molpro is famous for its great CI, CC, and multi-reference methods. We might use Molpro to compute accurate sp energies for a geometry optimized by Gaussian or QChem. Molpro supports the famous CCSD(T)-F12 method.
Orca is the only software that supports the DLPNO-CCSD(T) method that is both accurate for sp energies and scales well with size. It is free for academic use.
TeraChem is great for performing DFT computation on GPU servers. It provides significant time acceleration, and could be particularly handy for performing ND internal rotor scans using DFT.
Psi4 is the only open-source software in this list. It is written in Python/C++ and supports a variety of methods and two geometry optimization algorithms.
Avogadro is a molecular viewer and editor that works with many ESS. It is open-source.