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CESGA Workshop on ORCA 4

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Luns 02/04/2018 13:00

The supercomputing centre of Galicia (CESGA) is organising a workshop on the quantum chemistry code ORCA 4 to be held in Santiago de Compostela, Spain, May 22th and 23th.

ORCA is a free general purpose software for quantum chemistry. Created in the nineties, ORCA is today one of the most used program quantum chemistry programs, outperforming in some aspects the most popular codes in the field such as GAUSSIAN, GAMESS and TURBOMOL. The last release of the code, ORCA-4, stands up for its flexibity, efficiency, user-friendly input and its good performance on strongly correlated wave function calculations.

This workshop is oriented to a wide audience: from beginners in quantum chemistry calculations up to advanced users who would like to discuss the most advanced features of ORCA-4. The workshop is organised in morning theory seasons and afternoon hands-on seasons. Besides the topics proposed in the programme, the workshop is opened to participants’ suggestions. The course will be done in English unless all the participants agree on doing it in Spanish.


Day 1

Theory season I. (11:00-14:00)

1. Introduction.

1.1 General introduction to quantum chemistry programs.

1.2 What is new in ORCA-4?

1.3 General structure of the input file.

2. General calculations.

2.1 RI, RICOSX and RIJK approximations.

2.2 Geometry optimizations and convergence options.

Hands-on season I. (16:00-19:00)

Tutorial I: Scanning potential energy surfaces: Finding minima and transition states.

Day 2

Theory season II. (10:00-14:00)

1. Strong correlation methods.

1.1 Domain based pair local natural orbital (DLPNO) approach.

1.2 Correlation methods (brief overview): CASSCF, NEVPT2, CC and MRCI.

2. Excited state calculations: TD-DFT, MRCI and EOM-CC.

Hands-on season II. (16:00-19:00)

Tutorial II: Correlation methods for excited states.

Teacher: Roberto A. Boto.

Dr Roberto A. Boto is a postdoctoral researcher at CICECO: Aveiro Institute of materials (Portugal). His main research area is to apply state-of-the-art quantum chemistry methods and modern chemical bonding theories to understand and predict the chemical and physical properties of novel materials such as open-shell polycyclic aromatic hydrocarbons.

Teacher: Manuel Melle-Franco.

Dr Manuel Melle-Franco has been working as a researcher at CICECO: Aveiro Institute of materials (Portugal) since April 2016. In CICECO, he leads and nucleates a young group focused in understanding and rationalizing interesting experimental problems. Manuel's main research line is to develop and apply computer models to rationalize, explain or predict a large variety of experimental data in carbon-based materials and nanomaterials, like carbon nanotubes, graphene, fullerenes, graphene nanoribbons, nanohorns, etc.