Les membres du  Pôle de Chimie Théorique et Modélisation disposent de:

2) Une liste complète des logiciels de Chimie Quantique et de Modélisation Moléculaire disponibles est accessible sur les sites des centres de calculs précédemment mentionnés.
 

3) Quelques Examples de Logiciels de Chimie Quantique utilisés au sein de la communauté de Bourgogne-Franche-Comté:

- Gaussian:

"Gaussian 03 is the latest in the Gaussian series of electronic structure programs. Gaussian 03 is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest.

Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures. This article introduces several of its new and enhanced features."

- CRYSTAL:

"CRYSTAL is a computational tool for solid state chemistry and physics.
The CRYSTAL package performs ab initio calculations of the ground state energy, energy gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-Sham Hamiltonians (that adopt an Exchange- Correlation potential following the postulates of Density-Functional theory) can be used. Systems periodic in 0 (molecules, 0D), 1 (polymers, 1D), 2 (slabs, 2D), and 3 dimensions (crystals, 3D) are treated on an equal footing.
In each case the fundamental approximation made is the expansion of the single particle wave functions (’Crystalline Orbital’, CO) as a linear combination of Bloch functions (BF) defined in terms of local functions (hereafter indicated as ’Atomic Orbitals’, AOs).  The local functions are, in turn, linear combinations of Gaussian type functions (GTF) whose exponents and coefficients are defined by input.  The program can automatically handle space symmetry: 230 space groups, 80 layer groups, 99 rod groups, 45 point groups are available. Input tools allow the generation of slabs (2D system) or clusters (0D system) from a 3D crystalline structure, the elastic distortion of the lattice, the creation of a super-cell with a defect and a large variety of structure editing."

- AB INIT:

"ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided."

- MOLPRO:

"Molpro is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. Using recently developed integral-direct local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs. "

- DALTON:

"Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. For more information, see our manual.

Additions to Dalton 2.0 include DFT implemented up to quadratic response theory, for a wide variety of properties such as molecular Hessians and magnetic-resonance parameters. Also available is the NEVPT2 approach for calculating accurate energetics of multireference systems and the explicitly correlated MP2-R12 method."