Gaussian 09 Features at a Glance
Features added since the initial release of Gaussian 03 are in scarlet.
Each section lists all relevant features; there is sometimes overlap between sections.
Fundamental Algorithms
 Calculation of 1 & 2electron integrals over any contracted gaussian functions
 Conventional, direct, semidirect and incore algorithms
 Linearized computational cost via automated fast multipole methods (FMM) and sparse matrix techniques
 Network/cluster and shared memory (SMP) parallelism
 Harris initial guess (much more accurate, especially for metals)
 Initial guess generated from fragment guesses or fragment SCF solutions
 Density fitting and Coulomb engine for pure DFT calculations, including automated generation of fitting basis sets
 O(N) exact exchange for HF and hybrid DFT
 1D, 2D, 3D periodic boundary conditions (PBC) energies & gradients (HF & DFT)
 Selectable pruned grids for numerical integration, including ones designed for very high accuracy
Model Chemistries
Molecular Mechanics: Amber, DREIDING and UFF energies, gradients, and frequencies; standalone MM program; custom force fields
Ground State SemiEmpirical
 CNDO/2, INDO, MINDO3 and MNDO energies and gradients
 Newly implemented AM1, PM3, PM3MM, PM6 and PDDG energies, gradients and analytic freqs., with custom parameters
 DFTB and DFTBA methods
Self Consistent Field (SCF)
 SCF restricted and unrestricted energies, gradients and frequencies, and RO energies and gradients
 New SCF algorithms targeting performance and reliability for very large molecules
 Default EDIIS+CDIIS convergence algorithm and optional Quadratic Convergent SCF
 Complete Active Space SCF (CASSCF) energies, gradients & frequencies; active spaces of up to 14 orbitals (8 for freqs.)
 Restricted Active Space SCF (RASSCF) energies and gradients
 Generalized Valence BondPerfect Pairing energies and gradients
 Wavefunction stability analysis (HF & DFT)
Density Functional Theory
Closed shell and open shell energies, gradients & frequencies, and RO energies & gradients are available for all DFT methods.
 exchange functionals: Slater, Xa, Becke 88, PerdewWang 91, Baronemodified PW91, Gill 96, OPTX, TPSS, BRx, PKZB, wPBEh, PBEh
 correlation functionals: VWN, VWN5, LYP, Perdew 81, Perdew 86, PerdewWang 91, PBE, B95, TPSS, KCIS, BRC, PKZB, VP88, V5LYP
 other pure functionals: VSXC, HCTH functional family, M06L, B97D, Bd97D3, SOGGA11, M11L, N12, MN12L
 hybrid methods: B3LYP, APF, B3P86, P3PW91, B1 and variations, B98, B971, B972, PBE1PBE, HSEH1PBE and variations, O3LYP, TPSSh, BMK, M05 & M06 and variations, X3LYP, wB97 and variations, LCwPBE, CAMB3LYP, HISSbPBE,PBEh1PBE, TPSSh,THCTHhyb, M11, N12SX, MN12SX; userconfigurable hybrid methods
 empirical dispersion: B97D, B97D3, APFD, wB97xD, userspecified dispersion scheme
 long rangecorrected: LCwPBE, CAMB3LYP, WB97XD and variations, Hirao’s general LC correction
Electron Correlation:
All methods/job types are available for both closed and open shell systems and may optionally use frozen core orbitals; restricted open shell calculations are available for MP2, MP3, MP4 and CCSD/CCSD(T) energies.
 MP2 energies, gradients, and frequencies
 B2PLYP and MPW2PLYP double hybrid DFT energies, gradients and frequencies, with optional empirical dispersion
 CASSCF calculations with MP2 correlation for any specified set of states
 MP3 and MP4(SDQ) energies and gradients
 MP4(SDTQ) and MP5 energies
 Configuration Interaction (CISD) energies & gradients
 Quadratic CI energies & gradients; QCISD(TQ) energies
 Coupled Cluster methods: restartable CCD, CCSD energies & gradients, CCSD(T) energies; optionally input amplitudes computed with smaller basis set
 Brueckner Doubles (BD) energies and gradients, BD(T) energies; optionally input amplitudes & orbitals computed with a smaller basis set
 Enhanced Outer Valence Green’s Function (OVGF) methods for ionization potentials & electron affinities
 Complete Basis Set (CBS) MP2 Extrapolation
 DouglasKrollHess scalar relativistic Hamiltonians
Automated High Accuracy Energies
 G1, G2, G3, G4 and variations
 CBS4, CBSq, CBSQB3, ROCBSQB3, CBSQ, CBSAPNO
 W1U, W1BD, W1RO
Basis Sets and DFT Fitting Sets
 STO3G, 321G, ..., 631G, 631G†, 6311G, D95, D95V, SHC, LanL2DZ, ccpV{D,T,Q,5,6}Z, Dccp{D,T}Z, SV, SVP, TZV, QZVP, EPRII, EPRIII, Midi!, UGBS*, MTSmall, DG{D,T}ZVP, CBSB7
 Options for augmenting the ccpV*Z basis sets with diffuse functions: spAugccpV*Z augments with s and p functions only, dAugccpV*Z augments with 2 shells of each angular momentum instead of one, and Truhlar’s “calendar” basis set variations
 Effective Core Potentials (through second derivatives): LanL2DZ, CEP through Rn, Stuttgart/Dresden
 Support for basis functions and ECPs of arbitrary angular momentum
 dft fitting sets: DGA1, DGA1, W06; autogenerated fitting sets; optional default enabling of density fitting
Geometry Optimizations and Reaction Modeling
 Geometry optimizations for equilibrium structures, transition structures, and higher saddle points, in redundant internal, internal (Zmatrix), Cartesian, or mixed internal and Cartesian coordinates
 Redundant internal coordinate algorithm designed for large system, semiempirical optimizations
 New internal coordinate handling for enhanced optimization reliability
 NewtonRaphson and Synchronous TransitGuided QuasiNewton (QST2/3) methods for locating transition structures
 IRCMax transition structure searches
 Relaxed and unrelaxed potential energy surface scans
 New implementation of intrinsic reaction path following (IRC), applicable to ONIOM QM:MM with thousands of atoms
 Reaction path optimization
 BOMD molecular dynamics (all analytic gradient methods); ADMP molecular dynamics: HF, DFT, ONIOM(MO:MM)
 Optimization of conical intersections via stateaveraged CASSCF
Vibrational Analysis
 Vibrational frequencies and normal modes, including display/output limiting to specified atoms/residues/modes (optional mode sorting)
 Restartable analytic HF and DFT freqs.
 Anharmonic frequency analysis including full anharmonic IR intensitie, the DCPT2 and HDCPT2 methods for resonancefree computations of anharmonic frequencies and partition functions, and vibronic computations including ECD
 MO:MM ONIOM frequencies including electronic embedding
 Analytic Infrared and static and dynamic Raman intensities (HF & DFT; MP2 for IR)
 Preresonance Raman spectra (HF and DFT)
 Projected frequencies perpendicular to a reaction path
 NMR shielding tensors & GIAO magnetic susceptibilities (HF, DFT, MP2) and enhanced spinspin coupling (HF, DFT)
 Specialized basis sets for NMR spinspin coupling calculations
 Vibrational circular dichroism (VCD) rotational strengths (HF and DFT)
 Dynamic Raman Optical Activity (ROA) intensities
 Raman and ROA calculations can be performed separately from frequency analysis with a larger basis set (as recommended in the literature)
 Harmonic vibrationrotation coupling
 Enhanced anharmonic vibrational analysis
 Anharmonic vibrationrotation coupling via perturbation theory
 Hindered rotor analysis
Molecular Properties
 Electronic circular dichroism (ECD) rotational strengths (HF and DFT)
 Electrostatic potential, electron density, density gradient, Laplacian, and magnetic shielding & induced current densities over an automatically generated grid
 Multipole moments through hexadecapole
 Population analysis, including perorbital analysis for specified orbitals
 Atomic charges: Mulliken, Hirschfeld, CM5
 Biorthogonalization of molecular orbitals (producing corresponding orbitals)
 Electrostatic potentialderived charges: MK, CHelp CHelpG, HLY
 Natural orbital analysis and natural transition orbitals
 Natural Bond Orbital (NBO) analysis, including orbitals for CAS jobs
 Electrostatic energy & Fermi contact terms
 Static and frequencydependent analytic polarizabilities and hyperpolarizabilities (HF and DFT); numeric 2nd hyperpolarizabilities (HF; DFT w/ analytic 3rd derivs.)
 Approx. CAS spin orbit coupling between states
 Enhanced optical rotations and optical rotary dispersion (ORD)
 Hyperfine spectra components: electronic g tensors, Fermi contact terms, anisotropic Fermi contact terms, rotational constants, dipole hyperfine terms, quartic centrifugal distortion, electronic spin rotation tensors, nuclear electric quadrupole constants, nuclear spin rotation tensors
 FranckCondon analysis (photoionization)
 ONIOM integration of electric and magnetic properties
ONIOM Calculations
 Enhanced 2 and 3 layer ONIOM energies, gradients and frequencies using any available method for any layer
 Optional electronic embedding for MO:MM energies, gradients and frequencies
 Enhanced MO:MM ONIOM optimizations to minima and transition structures via microiterations including electronic embedding
 Support for IRC calculations
 ONIOM integration of electric and magnetic properties
 Flexible facility for constructing perlayer initial guesses, optionally including results from previous calculation(s)
 Prev. computed atomic charges can be used in MM calculations
 An external program can be used for one or more layers, optionally receiving Gaussiancalculated quantities
Excited States
 ZINDO energies
 CISingles energies, gradients, & freqs.
 Restartable timedep. HF & DFT energies and gradients
 SACCI energies and gradients
 EOMCCSD energies (restartable); optionally input amplitudes computed with a smaller basis set
 FranckCondon, HerzbergTeller and FCHT analyses
 Timedependent DFT calculations using the TammDancoff approximation
 CISingles and TDDFT in solution, including optional excitation energy range specification
 Statespecific excitations and deexcitations in solution
SelfConsistent Reaction Field Solvation Models
 New implementation of the Polarized Continuum Model (PCM) facility for energies, gradients and frequencies
 Solvent effects on vibrational spectra, NMR, and other properties
 Solvent effects for ADMP trajectory calcs.
 Solvent effects for ONIOM calculations
 Enhanced solvent effects for excited states
 SMD model for ΔG of solvation and partition coefficients
 Other SCRF solvent models (HF & DFT): Onsager energies, gradients and freqs., Isodensity Surface PCM (IPCM) energies and SelfConsistent Isodensity Surface PCM (SCIPCM) energies and gradients
EaseofUse Features
 Automated counterpoise calculations
 Automated optimization followed by frequency or single point energy
 Ability to easily add, remove, freeze, differentiate redundant internal coords.
 Simplified isotope substitution and temperature/pressure specification in the route section
 Atom freezing by type, fragment, ONIOM layer, PDB residue during optimizations
 Simplified fragment definitions on molecule specifications
 Many more restartable job types
 Atom freezing in optimizations by type, fragment, ONIOM layer and/or residue
 QST2/QST3 automated transition structure optimizations
 Selecting and sorting normal modes of interest during a frequency calculation; saving and reading normal modes
 Retrieval of information from a different checkpoint file than the one used for the calculation
Last update: 14 November 2013
