The Computational Chemistry Laboratory is a complex structure funded within a University project for the ICT upgrade (P.O.R FESR 2007-2013, Obiettivo Competitività Regionale e Occupazione, Asse I Società dell’informazione–Linea di Attività 1.2.2.c). The Lab opening occurred on November 22nd, 2013.

Aim

Computational Chemistry allows to investigate in detail the structural features, the physical-chemical properties, and the reactivity of molecules and ions based on the in-silico evaluation of their electronic structure by means of semi empirical and ab initio methods. 

Hardware

The center of the Lab is an IBM x3755 server with 48 cores on 4 AMD Opteron 6174 parallel processors, equipped with 64 GB of RAM and 1TB of RAID storage.

The host is accessible from a computational room where 12 independent workstations are available, allowing students to work on common or personally assigned topics. Each desktop PC can address its own computations with the required number of shared processors.

The server is on-line h24, hosted in a dedicated climatized room.

Access

The computational resources offered by the Lab can be accessed locally (from the workstation room) or by ssh/sftp protocols. The Lab is oriented to offer teaching computational support for BSc/MSc/PhD students, or researchers and staff members.

Opening Hours

The Lab is physically open on demand depending on the involved teaching activity. Because of the COVID pandemic the PC room is currently closed. THe on-line access is always available.

Software Disponibile

The server runs on a 64 bit SuSE Linux Enterprise Server (SLES 11 SP3) operating system. The following software suites are available:

• Gaussian 16 (rev B.01)
• Gaussian 09 (rev D.01)
• GaussView 6
• Wavefunction Spartan 10
• Q-Chem 4.1
• ADF
• Gromacs 4.6.5
• Molden 5.9
• Cambridge Structural Database System (Conquest, Mercury), rev. 2021
• Jmol

 On the workstations, the following software suites are available:

• Avogadro
• Gabedit
• GaussSum
• GLBasic (Free4Schools license)
• Umetrics SIMCA (Licence owners: Scano – Cesare Marincola – Pivetta)
• Libreoffice/Openoffice
• Microsoft Office 2010 Pro (DRSI license)

Due to the on-going PC upgrade and the COVID pandemic, not all the software suites are currently available. Installation will be carried out when the pandemic conditions will render it possible to open the workstation room to students and researchers.