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Leader in soluzioni software per scienziati

Gaussian, il software di chimica digitale per lo studio e la modellazione molecolare

Partendo dalle leggi fondamentali della meccanica quantistica, il gaussiano consente di prevedere le energie, le strutture molecolari e le frequenze vibrazionali di sistemi molecolari complessi e di anticiparne le proprietà chimiche. Le molecole e le reazioni possono essere studiate in un'ampia gamma di condizioni non solo per specie stabili o composti complessi, ma anche per composti impossibili da osservare sperimentalmente, come intermediari di breve durata o stati di transizione.

  • 5
  • buone motivazioni per utilizzare questo prodotto

  1. Il software di riferimento della chimica computazionale
  2. Ampia varietà di metodi di modellazione
  3. Ampia gamma di condizioni di studio
  4. Analisi avanzata per tutti i tipi di contenuti
  5. Software multipiattaforma

WHY CHOOSE GAUSSIAN?

Starting from the fundamental laws of quantum mechanics, Gaussian enables you to predict the energies, molecular structures and vibrational frequencies of complex molecular systems and anticipate their chemical properties. Molecules and reactions may be studied in a wide range of conditions not only for stable species or complex compounds, but also for compounds impossible to observe experimentally, such as short-lived intermediaries or transition states.

 

COMPLETE STUDIES OF MOLECULES AND REACTIONS

Gaussian offers the possibility to model the reactivity and spectra of large molecules (in particular through the ONIOM multi layer calculation method), magnetic properties (chemical shifts, NMR coupling constants...) and optical rotations of chiral molecules. 

It also enables modeling of energiesvibration-rotation couplings and vibronic spectra (Raman and IR) using high precision analysis methods (G3 and CBS/QB3). Gaussian lets you study components and reactions in gaseous, liquid or solid state (PCB). Moreover, excited states can also be analyzed through a set of proven and widely recognized methods (CASSCF, TD-DFT, EOM-CCSD, SAC-CI, etc.).

The software finally proposes performing molecular dynamics simulations based on the Atom Centered Matrix Propagation (ACMP) method in order to investigate your assumptions on reaction paths and distribution states.

 

 

PREDICTION & INTERPRETATION OF SPECTRA

Equilibrium state spectroscopy is one of the fundamental tools for studying molecular structures as well as potential energy surfaces for different electronic states. 
However, such experimental data is often difficult to interpret and usually requires substantial calculations.

Gaussian offers you two incomparable tools in this field: the DFT method that produces quality descriptions of excited state systems (comparable to DFT for ground state), and the Franck-Condon and/or Herzberg-Teller analysis that can be used to calculate the amplitudes of electronic transitions, analyses of frequency of the ground and excited states.

The combination of both can be used to treat transitions with large oscillation forces and prohibited transitions. Solvation effects can be included in these models.

 

 

WHAT'S NEW IN GAUSSIAN 16?



What's new in Gaussview 6?

Optimization of the construction and manipulation of molecular structures
Better visualization of the results obtained

             -        Modeling excited states : Gaussian now enables time-independent frequency analysis, with the Hartree-Fock and DFT methods, including ONIOM electronic method.

             -        Geometry optimizations with the EOM-CCSD method

             -        Modeling Resonance Raman spectroscopy

             -        More powerful software and enhanced ease of use:        

  • Automatic recalculation of force constants at each stage of geometry optimization of molecular structures
  • Interfacing with external programs in Fortran, C or Python language
  • Optimized constraints
               -        Gaussian now supports NVIDIA K40 and K80 Linux systems

 

WHAT'S NEW IN GAUSSVIEW 6?

  • Optimization of the construction and manipulation of molecular structures
  • Better visualization of the results obtained

Configurazione

 

WindowsMICROSOFT
WINDOWS
Operating system Processor Disk space RAM

DVD-Rom CD-Rom

Internet access
Windows 8.x 32/64-bits Intel Pentium 4, AMD Athlon (minimum)

1.7 GB
(minimum)

1 GB
(minimum)

yes yes (*)
Windows 7 32/64-bits Intel Pentium 4, AMD Athlon (minimum) 1.7 GB
(minimum)

1 GB
(minimum)

yes yes (*)
Windows Vista 32/64-bits Intel Pentium 4, AMD Athlon (minimum) 1.7 GB
(minimum)
 1 GB
(minimum)
yes yes (*)
Windows XP 32/64-bits Intel Pentium 4, AMD Athlon (minimum) 1.7 GB
(minimum)
 1 GB
(minimum)
yes yes (*)
Windows Server 2003 32/64-bits Intel Pentium 4, AMD Athlon (minimum)

1.7 GB
(minimum)

1 GB
(minimum)
yes yes (*)

 

(*) Connexion Internet needed to activate the software.

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