Install aces3 by entering the following commands in the terminal:
sudo apt update sudo apt install aces3
Description:
Advanced Concepts in Electronic Structure III
ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. Features include: . Energies, analytic gradients and analytic hessians for the following methods: * Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF) * Second-order Moeller-Plesset pertubation theory (MP2) . Energies and analytic gradients for the following methods: * Coupled cluster singles and doubles (CCSD) . Additionally, it can compute energies for the following methods: * Coupled cluster singles and doubles with pertubative triples (CCSD(T)) * Quadratic configuration-interaction singles and doubles (QCISD) . Excited states can be calculated by the following methods: * Qadratic configuration interaction singles and doubles * Coupled cluster equation-of-motion (EOM-CC) . It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used.
Homepage: http://www.qtp.ufl.edu/ACES
Version: 3.0.8-5.1build2
Section: universe/science