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- & 2-electron integrals over any contracted gaussian functions
  • Conventional, direct, semi-direct and in-core 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 Semi-Empirical

  • 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 Bond-Perfect 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, Perdew-Wang 91, Barone-modified PW91, Gill 96, OPTX, TPSS, BRx, PKZB, wPBEh, PBEh
  • correlation functionals: VWN, VWN5, LYP, Perdew 81, Perdew 86, Perdew-Wang 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, B97-1, B97-2, PBE1PBE, HSEH1PBE and variations, O3LYP, TPSSh, BMK, M05 & M06 and variations, X3LYP, wB97 and variations, LC-wPBE, CAM-B3LYP, HISSbPBE,PBEh1PBE, TPSSh,THCTHhyb, M11, N12SX, MN12SX; user-configurable hybrid methods
  • empirical dispersion: B97D, B97D3, APFD, wB97xD, user-specified dispersion scheme
  • long range-corrected: LC-wPBE, CAM-B3LYP, 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
  • Douglas-Kroll-Hess scalar relativistic Hamiltonians

Automated High Accuracy Energies

  • G1, G2, G3, G4 and variations
  • CBS-4, CBS-q, CBS-QB3, ROCBS-QB3, CBS-Q, CBS-APNO
  • W1U, W1BD, W1RO

Basis Sets and DFT Fitting Sets

  • STO-3G, 3-21G, ..., 6-31G, 6-31G†, 6-311G, D95, D95V, SHC, LanL2DZ, cc-pV{D,T,Q,5,6}Z, Dcc-p{D,T}Z, SV, SVP, TZV, QZVP, EPR-II, EPR-III, Midi!, UGBS*, MTSmall, DG{D,T}ZVP, CBSB7
  • Options for augmenting the cc-pV*Z basis sets with diffuse functions: spAug-cc-pV*Z augments with s and p functions only, dAug-cc-pV*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; auto-generated 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 (Z-matrix), Cartesian, or mixed internal and Cartesian coordinates
  • Redundant internal coordinate algorithm designed for large system, semi-empirical optimizations
  • New internal coordinate handling for enhanced optimization reliability
  • Newton-Raphson and Synchronous Transit-Guided Quasi-Newton (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 state-averaged 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 resonance-free 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)
  • Pre-resonance Raman spectra (HF and DFT)
  • Projected frequencies perpendicular to a reaction path
  • NMR shielding tensors & GIAO magnetic susceptibilities (HF, DFT, MP2) and enhanced spin-spin coupling (HF, DFT)
  • Specialized basis sets for NMR spin-spin 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 vibration-rotation coupling
  • Enhanced anharmonic vibrational analysis
  • Anharmonic vibration-rotation 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 per-orbital analysis for specified orbitals
  • Atomic charges: Mulliken, Hirschfeld, CM5
  • Biorthogonalization of molecular orbitals (producing corresponding orbitals)
  • Electrostatic potential-derived 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 frequency-dependent 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
  • Franck-Condon 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 per-layer 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 Gaussian-calculated quantities

Excited States

  • ZINDO energies
  • CI-Singles energies, gradients, & freqs.
  • Restartable time-dep. HF & DFT energies and gradients
  • SAC-CI energies and gradients
  • EOM-CCSD energies (restartable); optionally input amplitudes computed with a smaller basis set
  • Franck-Condon, Herzberg-Teller and FCHT analyses
  • Time-dependent DFT calculations using the Tamm-Dancoff approximation
  • CI-Singles and TD-DFT in solution, including optional excitation energy range specification
  • State-specific excitations and de-excitations in solution

Self-Consistent 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 (I-PCM) energies and Self-Consistent Isodensity Surface PCM (SCI-PCM) energies and gradients

Ease-of-Use 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