Gaussian

Author

Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

Origin

Gaussian Inc., Wallingford CT, USA.

Version

Gaussian 09 Rev.B.01 & Rev.A.02, Gaussian 03 Rev.E.01 & Rev.D.01.

Official Web Site

http://www.gaussian.com

Brief Program Description

Gaussian is a general purpose ab initio molecular electronic structure package. It contains programs for the calculation of the required one- and two-electron integrals using basis sets of s, p, d, or f Cartesian Gaussian functions. Self-consistent field (SCF) wavefunctions can be determined both for closed and open shell systems within the RHF, UHF and ROHF formalism. Generalized Valence Bond-Perfect Pairing (GVB-PP) and General Multiconfiguration, including Complete Active Space (MCSCF, CASSCF), as well as Density Functional Theory (DFT and TDDFT) are also available. Automated methods include the computation of G1, G2, G2MP2, G3, G3MP2, G3B3 and G3MPB3 theory energies and Complete Basis Set (CBS) theory energies.

Post Hartree-Fock correlation methods include Configuration Interaction (CI) with single (CIS), double (CID) or single and double excitations, including correction for triples (CISD, CISD(T)), or Quadratic CI (QCISD, QCISD(T), QCISD(TQ)). Coupled Cluster theory with double substitution (CCD) or with single and double substitutions, including corrections for triples (CCSD, CCSD(T)) is also available as well as Brückner Doubles thery (BD, BD(T)). Möller-Plesset perturbation theory (MP) carried up to fifth order is also provided.

Direct and semi-direct algorithms are available for all the SCF as well as for the MP2 and DFT methods.

Analytical gradients may be obtained for all the above energies, except MP5. Analytical force constants, dipole derivatives, polarizabilities and hyperpolarizabilities can also be computed for the RHF, UHF, CASSCF, and MP2 and DFT methods. Numerical force constants can be obtained for CIS, CID, CISD, CCD and QCISD. Analytical first and second derivatives are also available at the HF and DFT level with solvation included, using the Onsager model. Additional SCRF methods include PCM, IPCM and SCI-PCM for energies, analytic gradients and numerical frequencies at the HF and DFT levels. Two- or three-layer ONIOM calculations can be carried out for energies and geometry optimisations. Direct dynamics classical trajectory calculations can also be carried out.

Single point energies in the presence of a solvent may be computed at the SCF, MP2, DFT, CI, CCD and QCISD levels.

One-electron properties may be evaluated, using SCF, MP2, CI, CCD and QCISD methods. These include Mulliken population analysis, electric multipole moments, electrostatic properties and electrostatic potential-derived charges using various schemes. NMR shielding tensors and molecular susceptibilities using the SCF and DFT methods, vibrational circular dichroism (VCD) intensities, Atoms in Molecules bonding analysis and atomic properties, propagator methods for EA and IP and approximate spin-orbit coupling between two spin states (CASSCF) can also be computed.

In the semiempirical area the CNDO/2, INDO/2, MINDO/3, MNDO, AM1 and PM3 models are available. The last four use a modified subset of the MOPAC system of J.J.P. Stewart. Gradients are available for all these methods, as are numerical force constants. Limited CI is also available for MINDO, MNDO, and AM1 and PM3.

The program provides: 1) restart facility, 2) convergence aids, 3) automated internal file saving facility, and 4) dynamic memory management. A utility for formatting internal files is also provided which permits visualization of MOs, densities (SCF, MP2, MP4 and CI), vibrational modes and amplitudes.

New features in Gaussian 09 include:

• Enhancements to the ONIOM facility including calculations in solution, fully customizable MM force fields, new implementations of AM1, PM3, PM3MM, PM6 and PDDG semi-empirical methods with true analytic gradients and frequencies (parameters also fully customizable), etc.

• The EOM-CCSD method.

• State-specific solvation excitations and de-excitations.

• Franck-Condon and Herzberg-Teller analysis (and FCHT).

• Full support for CIS and TD-DFT calculations in solution (equilibrium and non-equilibrium).

• Additional spectra prediction: analytic DFT first hyperpolarizabilities and numeric second hyperpolarizabilities, analytic static and dynamic Raman intensities, analytic dynamic ROA intensities, improved anharmonic frequency calculations.

• Population analysis of individual orbitals.

• Fragment-based initial guess and population analysis.

• Many new DFT functionals, including ones incorporating long range corrections, empirical dispersion, and double hybrids.

A full list of all the changes are given in the Release Notes, available on-line from the Gaussian Inc. web-site at http://www.gaussian.com

Areas of Application

• Investigation of chemical reaction pathways and mechanisms.

• Computation of equilibrium molecular geometries or transition state structures.

• Calculation of the correlation energy using the Möller-Plesset perturbation treatment, coupled cluster theory or various CI treatments.

• Configuration Interaction (CI) calculation using single excitations and evaluation of transition densities and oscillator strengths.

• Analytic computation of the nuclear forces and computation of force constants, dipole derivatives and polarizabilities.

• Harmonic vibrational analysis, prediction of vibrational frequencies and Infrared and Raman intensities.

• Evaluation of various one-electron properties, such as multipole moments, electrostatic properties, and electrostatic potential-derived charges.

• Computation of NMR shielding tensors and other magnetic properties.

• Computations of solvated systems by the inclusion of solvation in the calculation.

Implementation and Access

Gaussian 09 Rev.B.01 is available on Magellan. This can be accessed via the command rung09_b01, as shown:

$CHEM/rung09_b01 < inputfile > outputfile

or

$CHEM/rung09_b01 << EOF
 
<data>
 
EOF

Gaussian 09 Rev.A.02 is still the default version and can be accessed via the command $CHEM/rung09.

Gaussian 03 Rev.D.01 and Rev.E.01 are still available on Magellan and can be accessed via the command $CHEM/rung03 and $CHEM/rung03_e01 respectively.

Machines

Gaussian 09 Rev.B.01 & Rev.A.02, Gaussian 03 Rev.E.01 & Rev.D.01 are available on Magellan.

Documentation

A short Unix-style man page, available online, gives a summary of the implementation of the program by typing: man rung09_b01 for Gaussian 09 Rev.B.01, man rung09 for Gaussian 09 Rev.A.02, man rung03 for Gaussian 03 Rev.D.01 and man rung03_e01 for Gaussian 03 Rev.E.01.

Literature References

References on the most recent features incorporated in the program are available in the Gaussian User's Reference manual.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

Full details of program limits can be found at http://www.gaussian.com/g_tech/g_ur/b_proglimits.htm.

Please note that the current version of GaussView (4.1), accessible by the runscript $CHEM/rungv, cannot read the unformatted checkpoint file ( .chk) generated by Gaussian 09. Users would require to convert it into a formatted checkpioint file (.fchk) using the formchk utility.