sial

Advanced Concepts in Electronic Structure III

Install

All systems
curl cmd.cat/sial.sh
Debian Debian
apt-get install aces3
Ubuntu
apt-get install aces3
image/svg+xml Kali Linux
apt-get install aces3
Windows (WSL2)
sudo apt-get update sudo apt-get install aces3
Raspbian
apt-get install aces3
Dockerfile
dockerfile.run/sial

aces3

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.