gaussian

Indication

Disponible sur https://gaussian.com/gaussian16/

Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.

• Version installée le 02/06/2023 : Gaussian 16, rev. B01

• Configuration utilisateur :

Avant utilisation, exporter la variable g16root

export g16root=/usr/local/gaussian

et lancer le script g16.profile

source $g16root/g16/bsd/g16.profile

Eventuellement, mettre les commandes dans son .bash_profile pour une configuration systématique.

Pour les jobs de soumission, ajouter les 2 lignes ci-dessous~:

export g16root=/usr/local/gaussian
source $g16root/g16/bsd/g16.profile