Information on use of the Gaussian series of software on Stallo
For troubleshooting Gaussian calculations - see: Troubleshooting Gaussian calculations
Gaussian is a computational chemistry software program system initially released in 1970. The name comes from, then groundbreaking, the use of gaussian type basis functions – which later more or less has become the “trade standard”.
Gaussian has a rather low user threshold and a tidy user setup, which, together with a broad range of possibilities and a graphical user interface (gaussview), might explain its popularity in academic institutions.
Functionality: (for a more thorough list, see http://www.gaussian.com/g_prod/g09_glance.htm)
Electronic and geometric structure optimization:
- Single Point calculation, Geometry Optimization and Transition States using both DFT and Wavefunction based methods.
- Both open and closed shell SCF methods (RHF, UHF, ROHF)
- Reaction path modeling.
Molecular properties and vibrational analysis
- Vibrational frequencies and normal modes. IR, NMR, Raman, CD.
- Electrostatic potential, electron density, Multipole moments and population analysis.
- Natural orbital analysis and NBO analysis.
- Magnetic shielding and induced current densities, static and frequency-dependent analytic polarizabilities and hyperpolarizabilities.
Electron correlated methods:
- Môller-Plesset perturbation theory (MP2, MP3, MP4, MP5)
- CASSCF calculations with MP2 correlation
- Configuration Interaction (CISD, QCISD(TQ) )
- Coupled Cluster methods (CCD, CCSD, CCSD(T) )
- Brueckner Doubles methods (BD, BD(T) )
- Douglas-Kroll-Hess scalar relativistic Hamiltonians
- Amber, DREIDING and UFF energies, gradients, and frequencies; standalone MM program; custom force fields
- ONIOM (QM/MM method) up to three layers.
- Exited states and solvation model calculations
For Gaussian 09 job types, see:http://www.gaussian.com/g_tech/g_ur/m_jobtypes.htm
GAUSSIAN ON STALLO
Currently there are two installed versions of Gaussian on Stallo; Gaussian 03 and Gaussian 09. Gaussian 09 is the latest in the Gaussian series of programs and Gaussian 03 is its predecessor. For differences between the two, please check the gaussian web page http://www.gaussian.com/g_tech/g_ur/a_gdiffs09.htm.
Generally, we advice users to run the latest version of the software. This rule has some important exceptions;
- As a rule of thumb you should always complete a project using the same software as you started with.
- If you by experience know that your kind of problem behaves better (runs faster, uses less memory or scales better) on older versions of the program we of course encourage you to run your jobs the more efficient way.
For more information on:
Email Technical Support: http://www.gaussian.com/g_email/em_help.htm (for Gaussian specific questions only)
Questions related to Stallo: firstname.lastname@example.org