Gaussian 16 Features at a Glance Features introduced since Gaussian 09 Rev A are in blue. Existing features enhanced in Gaussian 16 are in green.

Fundamental Algorithms ◆◆empirical dispersion: PFD, GD2, GD3, GD3BJ ◆◆Calculation of one- & two-electron integrals over any contracted ◆◆functionals including dispersion: APFD, B97D3, B2PLYPD3 gaussian functions ◆◆long range-corrected: LC-ωPBE, CAM-B3LYP, ωB97XD and ◆◆Conventional, direct, semi-direct and in-core algorithms variations, Hirao’s general LC correction ◆◆Linearized computational cost via automated fast multipole ◆◆Larger numerical integrations grids methods (FMM) and sparse matrix techniques ◆◆Harris initial guess Electron Correlation: ◆◆Initial guess generated from fragment guesses or fragment SCF All methods/job types are available for both closed and open shell solutions systems and may use frozen core orbitals; restricted open shell ◆◆Density fitting and Coulomb engine for pure DFT calculations, calculations are available for MP2, MP3, MP4 and CCSD/CCSD(T) including automated generation of fitting basis sets energies. ◆◆O(N) exact exchange for HF and hybrid DFT ◆◆MP2 energies, gradients, and frequencies ◆◆1D, 2D, 3D periodic boundary conditions (PBC) energies & ◆◆Double hybrid DFT energies, gradients and frequencies, with gradients (HF & DFT) optional empirical dispersion (see list in “Density Functional ◆◆Shared-memory (SMP), cluster/network and GPU-based parallel Theory” above) execution ◆◆CASSCF calculations with MP2 correlation for any specified set of states Model Chemistries ◆◆MP3 and MP4(SDQ) energies and gradients Molecular Mechanics ◆◆MP4(SDTQ) and MP5 energies ◆◆Amber, DREIDING and UFF energies, gradients and frequencies ◆◆Configuration Interaction (CISD) energies & gradients ✴✴Custom force fields ◆◆Quadratic CI energies & gradients; QCISD(TQ) energies ◆◆Standalone MM program ◆◆Coupled Cluster methods: restartable CCD, CCSD energies & gradients, CCSD(T) energies; optionally input amplitudes Ground State Semi-Empirical computed with smaller basis set ◆◆CNDO/2, INDO, MINDO3 and MNDO energies and gradients ✴✴Optimized memory algorithm to avoid I/O during CCSD ◆◆AM1, PM3, PM3MM, PM6 and PDDG energies, gradients and iterations reimplemented (analytic) frequencies ◆◆Brueckner Doubles (BD) energies and gradients, BD(T) energies; ◆◆PM7: original and modified for continuous potential energy optionally input amplitudes & orbitals computed with a smaller surfaces basis set ◆◆Custom semi-empirical parameters (Gaussian and MOPAC ◆◆Enhanced Outer Valence Green’s Function (OVGF) methods for External formats) ionization potentials & electron affinities ◆◆DFTB and DFTBA methods ◆◆Complete Basis Set (CBS) MP2 Extrapolation ◆◆Douglas-Kroll-Hess scalar relativistic Hamiltonians Self Consistent Field (SCF) ◆◆SCF restricted and unrestricted energies, gradients and Automated High Accuracy Energies frequencies, and RO energies and gradients ◆◆G1, G2, G3, G4 and variations ◆◆EDIIS+CDIIS default algorithm; optional Quadratic ◆◆CBS-4, CBS-q, CBS-QB3, ROCBS-QB3, CBS-Q, CBS-APNO Convergent SCF ◆◆W1U, W1BD, W1RO (enhanced core correlation energy ◆◆SCF procedure enhancements for very large calculations calculation) ◆◆Complete Active Space SCF (CASSCF) energies, gradients & frequencies Basis Sets and DFT Fitting Sets ✴✴Active spaces of up to 16 orbitals ◆◆STO-3G, 3-21G, 6-21G, 4-31G, 6-31G, 6-31G†, 6-311G, D95, ◆◆Restricted Active Space SCF (RASSCF) energies and gradients D95V, SHC, CEP-nG, LanL2DZ, cc-pV{D,T,Q,5,6}Z, original and ◆◆Generalized Valence Bond-Perfect Pairing energies and gradients def2- versions of SV, SVP, TZV & QZVP, EPR-II, EPR-III, Midi!, ◆◆Wavefunction stability analysis (HF & DFT) UGBS*, MTSmall, DG{D,T}ZVP, CBSB7 ✴✴Augmented cc-pV*Z schemes: Aug- prefix, spAug-, dAug-, Density Functional Theory Truhlar calendar basis sets (original and regularized) Closed and open shell energies, gradients & frequencies, and RO ◆◆Effective Core Potentials (through second derivatives): LanL2DZ, energies & gradients are available for all DFT methods. CEP through Rn, Stuttgart/Dresden ◆◆exchange functionals: Slater, Xα, Becke 88, Perdew-Wang 91, ◆◆Support for basis functions and ECPs of arbitrary angular Barone-modified PW91, Gill 96, PBE, OPTX, TPSS, revised TPSS, momentum BRx, PKZB, ωPBEh/HSE, PBEh ◆◆dft fitting sets: DGA1, DGA1, W06, older sets designed for ◆◆correlation functionals: VWN, VWN5, LYP, Perdew 81, SVP and TZVP basis sets; auto-generated fitting sets; optional Perdew 86, Perdew-Wang 91, PBE, B95, TPSS, revised TPSS, default enabling of density fitting KCIS, BRC, PKZB, VP86, V5LYP ◆◆other pure functionals: VSXC, HCTH functional family, Geometry Optimizations and Reaction Modeling τHCTH, B97-D, M06-L, SOGGA11, M11-L, MN12-L, N12, ◆◆Geometry optimizations for equilibrium structures, transition MN15-L structures, and higher order saddle points, in redundant internal, ◆◆hybrid methods: B3LYP, B3P86, P3PW91, B1 and variations, internal (Z-matrix), Cartesian, or mixed internal and Cartesian B98, B97-1, B97-2, PBE1PBE, HSEh1PBE and variations, O3LYP, coordinates TPSSh, τHCTH hybrid, BMK, AFD, M05, M05-2X, M06, M06-HF, ◆◆GEDIIS optimization algorithm M062-X, M08-HX, PW6B95, PW6B95D3, M11, SOGGA11-X, ◆◆Redundant internal coordinate algorithm designed for large N12, N12-SX, MN12-SX, MN15, HISSbPBE, X3LYP, BHandHLYP; system, semi-empirical optimizations user-configurable hybrid methods ◆◆Newton-Raphson and Synchronous Transit-Guided Quasi-Newton ◆◆double hybrid: B2PLYP & mPW2PLYP and variations with (QST2/3) methods for locating transition structures dispersion, DSDPBEP86, PBE0DH, PBEQIDH (see also below in ◆◆IRCMax transition structure searches “Electron Correlation”) ◆◆Relaxed and unrelaxed potential energy surface scans ◆◆Implementation of intrinsic reaction path following (IRC), applicable to Excited States ONIOM QM:MM with thousands of atoms ◆◆ZINDO energies ◆◆Reaction path optimization ◆◆CI-Singles energies, gradients, & freqs. ◆◆BOMD molecular dynamics (all analytic gradient methods); ADMP ◆◆Restartable time-dependent (TD) HF & DFT energies, gradients and molecular dynamics: HF, DFT, ONIOM(MO:MM) frequencies. TD-DFT can use the Tamm-Dancoff approximation. ◆◆Optimization of conical intersections via state-averaged CASSCF ◆◆SAC-CI energies and gradients ◆◆Generalized internal coordinates for complex optimization ◆◆EOM-CCSD energies and gradients (restartable); optionally input constraints amplitudes computed with a smaller basis set ◆◆Franck-Condon, Herzberg-Teller and FCHT analyses Vibrational Frequency Analysis ◆◆Vibronic spectra including electronic circular dichroism (ECD) ◆◆Vibrational frequencies and normal modes (harmonic and rotational strengths (HF and DFT) anharmonic), including display/output limiting to specified atoms/ ◆◆Resonance Raman spectra

residues/modes (optional mode sorting) ◆◆Ciofini’s excited state charge transfer diagnostic (DCT) ◆◆Restartable analytic HF and DFT frequencies ◆◆Caricato’s EOMCC solvation interaction models ◆◆MO:MM ONIOM frequencies including electronic embedding ◆◆CI-Singles and TD-DFT in solution ◆◆Analytic Infrared and static and dynamic Raman intensities (HF & DFT; ◆◆State-specific excitations and de-excitations in solution MP2 for IR) ◆◆An energy range for excitations can be specified for CIS and TD ◆◆Pre-resonance Raman spectra (HF and DFT) excitation energies ◆◆Projected frequencies perpendicular to a reaction path ◆◆NMR shielding tensors & GIAO magnetic susceptibilities (HF, DFT, Self-Consistent Reaction Field Solvation Models MP2) and enhanced spin-spin coupling (HF, DFT) ◆◆New implementation of the Polarized Continuum Model (PCM) facility ◆◆Vibrational circular dichroism (VCD) rotational strengths (HF and DFT; for energies, gradients and frequencies harmonic and anharmonic) ◆◆Solvent effects on vibrational spectra, NMR, and other properties ◆◆Dynamic Raman Optical Activity (ROA) intensities (harmonic and ◆◆Solvent effects for ADMP trajectory calcs. anharmonic) ◆◆Solvent effects for ONIOM calculations ◆◆Raman and ROA intensities calculated separately from force ◆◆Enhanced solvent effects for excited states constants in order to use a larger basis set ◆◆SMD model for ∆G of solvation ◆◆Harmonic vibration-rotation coupling ◆◆Other SCRF solvent models (HF & DFT): Onsager energies, gradients ◆◆Enhanced anharmonic vibrational analysis, including IR intensities, and freqs., Isodensity Surface PCM (I-PCM) energies and Self- DCPT2 & HDCPT2 method for resonance-free computations of Consistent Isodensity Surface PCM (SCI-PCM) energies and gradients anharmonic frequencies ◆◆Anharmonic vibration-rotation coupling via perturbation theory Ease-of-Use Features ◆◆Hindered rotor analysis ◆◆Automated counterpoise calculations ◆◆Automated optimization followed by frequency or single point energy Molecular Properties ◆◆Ability to easily add, remove, freeze, differentiate redundant internal ◆◆Population analysis, including per-orbital analysis for specified orbitals: coords. Mulliken, Hirshfeld/CM5 ◆◆Simplified isotope substitution and temperature/pressure specification in ◆◆Computed atomic charges can be saved for use in a later MM the route section calculation ◆◆Optimizations: ◆◆Electrostatic potential, electron density, density gradient, Laplacian, and ✴✴Retrieve the nth geometry from a checkpoint file magnetic shielding & induced current densities over an automatically ✴✴Recompute the force constants every nth step of a geometry generated grid optimization ◆◆Multipole moments through hexadecapole ✴✴Reduce the maximum number of allowed steps, including across ◆◆Biorthogonalization of MOs (producing corresponding orbitals) restarts ◆◆Electrostatic potential-derived charges (Merz-Singh-Kollman, CHelp, ✴✴180° flips detected and suppressed for better visualization CHelpG, Hu-Lu-Yang) ◆◆Freezing by fragment for ONIOM optimizations ◆◆Natural orbital analysis and natural transition orbitals ◆◆Simplified fragment definitions on molecule specifications ◆◆Natural Bond Orbital (NBO) analysis, including orbitals for CAS jobs. ◆◆Many more restartable job types Integrated support for NBO3; external interface to NBO6 ◆◆Atom freezing in optimizations by type, fragment, ONIOM layer and/ ◆◆Static and frequency-dependent analytic polarizabilities and or residue hyperpolarizabilities (HF and DFT); numeric 2nd hyperpolarizabilities ◆◆QST2/QST3 automated transition structure optimizations (HF; DFT w/ analytic 3rd derivs.) ◆◆Saving and reading normal modes ◆◆Approx. CAS spin orbit coupling between states ◆◆%OldChk Link 0 command specifies read-only checkpoint file for ◆◆Enhanced optical rotations and optical rotary dispersion (ORD) data retrieval ◆◆Hyperfine spectra components: electronic g tensors, Fermi contact ◆◆Default.Route file for setting calculation defaults terms, anisotropic Fermi contact terms, rotational constants, dipole ◆◆Enhanced set of equivalent Default.Route directives, Link 0 hyperfine terms, quartic centrifugal distortion, electronic spin rotation commands, command line options and environment variables tensors, nuclear electric quadrupole constants, nuclear spin rotation tensors Integration with External Programs ◆◆ONIOM integration of electric and magnetic properties ◆◆NBO 6 ◆◆COSMO/RS ONIOM Calculations ◆◆AIMPAC WfnX files ◆◆Enhanced 2 and 3 layer ONIOM energies, gradients and frequencies ◆◆Antechamber using any available method for any layer ◆◆ACID ◆◆Optional electronic embedding for MO:MM energies, gradients ◆◆Pickett’s program and frequencies implemented so as to include all effects of the MM ◆◆DFTB input files environment without neglecting terms in its coupling with the QM ◆◆General external interface script-based automation, results post- region processing, interchanging data/calculation results with other ◆◆Enhanced MO:MM ONIOM optimizations to minima and transition programs, and so on: structures via microiterations including electronic embedding ✴✴Interface routines in Fortran, Python and Perl (open source) ◆◆Support for IRC calculations ✴✴Keyword and Link 0 command support ◆◆ONIOM integration of electric and magnetic properties GaussView 6 Features at a Glance Features new to GaussView 6 are in blue; features enhanced in GaussView 6 are in green.

Examine Molecular Structures ✴✴Complex selection criteria ◆◆Rotate, translate and zoom in 3D in any display using mouse operations ◆◆View/specify MM atom types and charges and/or a precision positioning toolbar ◆◆Add/redefine redundant internal coordinates ◆◆View numeric value for any structural parameter ◆◆Specify frozen atoms/coordinates during optimizations ◆◆Use multiple synchronized or independent views of same structure ◆◆Set atom equivalences for QST2/QST3 TS optimizations (customizable) ◆◆Manipulate MOs: Select, rearrange/reoccupy orbitals for CASSCF, etc. ◆◆Manipulate multiple structures as an ensemble ◆◆Define fragments for fragment guess/counterpoise calculations ◆◆Display formats: wire frame, tubes, ball & stick/bond type, space fill ✴✴Assign fragment-specific charges & spin multiplicities (CPK) style ◆◆Include PDB data in molecule specification ◆◆View per-atom labels for element, serial number, NMR shielding (when ◆◆Select normal modes for frequency calculations available) ◆◆Specify atoms for NMR spin-spin coupling ◆◆Visualize depth with fog feature ◆◆Search for conformations using the GMMX add-on ◆◆Display stereochemistry info ◆◆Full AMPAC integration if software is installed ◆◆Highlight, display or hide atoms based on rich selection capabilities (optionally persistent) Prepare and Run Gaussian Calculations ◆◆Create input files via a menu-driven interface: Build/Modify Molecules ✴✴Select job/method/basis from pop-up menus; related options appear ◆◆Convenient palettes for atoms, functional groups, rings, amino acids automatically (central fragment, amino- or carboxyl-terminated) and nucleosides ✴✴Supports all major Gaussian 16 features (central fragment, C3’-, C5’-terminated, free forms) ✴✴Convenient access to commonly-used general options ◆◆Custom fragment libraries ✴✴Additional input can be entered; input sections in imported files are ◆◆Import standard molecule file formats: retained ✴✴PDB, including ones created by AMBER. Optionally include/discard ✴✴Preview input file before saving/submitting waters, apply standard residue bonding on PDB import. ◆◆Select solvent and specify other parameters for calculations in solution ✴✴Gaussian input (.gjf and .com), output (.log and .out), checkpoint ◆◆Specify Link 0 commands (.chk and .fchk), cube (.cub), and frequency (.gfrq) files ◆◆Specify settings for multiprocessor and cluster/network parallel jobs ✴✴Sybyl .mol2, .ml2; include/convert .mol2 lone pairs ◆◆Use calculation schemes to set up jobs from templates ✴✴MDL files: .mol, .rxn, .sdf ◆◆“Quick launch” Gaussian jobs with a single mouse click ✴✴Crystallographic Information files: .cif ◆◆Molecule specification created automatically ✴✴Optionally include intermediate structures from optimizations, scans, ✴✴Optional connectivity section etc. ◆◆Stream log files in a text-searchable window ◆◆Accurately add hydrogens automatically or manually to an entire ◆◆Monitor/control local Gaussian and utility processes molecule or a selection ◆◆Integrated, customizable queuing system ◆◆An advanced open dialog, allowing options to be customized and ◆◆Initiate remote jobs via a script retained across sessions: ◆◆Generate job-specific input automatically: ✴✴Reading intermediate geometries ✴✴PBC translation vector for periodic structures like polymers and ✴✴Using the bond table and weak bond inclusion crystals ✴✴Gaussian input & log file load orders ✴✴Orbital alterations ✴✴PDB and .mol2 file settings ✴✴Multiple molecule specifications for QST2/QST3 transition state ✴✴Saving the formatted checkpoint file searches ◆◆Modify bond type/length, bond angles, dihedral angles ✴✴Fragment guess and counterpoise per-fragment charge and spin ◆◆Rationalize structures with an advanced clean function multiplicity ◆◆Recompute bonding on demand ◆◆Apply calculation settings to a group of molecules with one click ◆◆Increase or decrease symmetry of molecular structure; constrain ◆◆Save/submit identical jobs for a group of molecules in a single step, structure to specific point group using unique file names ◆◆Mirror invert structure ◆◆Invert structure about selected atom Examine & Visualize Gaussian Results ◆◆Place atom/fragment at centroid of selected atoms ◆◆Select which jobs to open from multi-step results files ◆◆Define named groups of atoms via: ◆◆Show calculation results summary, including basic information, ✴✴Click, marquee & brush selection modes optimization step data and thermochemical results ✴✴Complex filters combining atom type, number, MM settings, ONIOM ◆◆Display results tables for a molecule group layer ◆◆Examine atomic charges: numerical values, color atoms by charge, ✴✴Select by PDB residue and/or secondary structure (e.g., helix, chain) dipole moment vector ✴✴Expand selections by bond or proximity ◆◆Visualize atomic properties, predicted bond lengths and predicted ✴✴Use groups for display purposes and in Gaussian input bond orders ◆◆Specify nonstandard isotopes ◆◆Create surfaces and contours for molecular orbitals, electron density, ◆◆Customize fragment placement behavior electrostatic potential, spin density, NMR shielding density ◆◆Specify custom bonding parameters ✴✴Display formats: 3D solid, translucent or wire mesh; 2D contour ✴✴Color surfaces by a separate property Graphical Setup for Specific Calculations ✴✴Specify the desired contour plane Specify input for complex calculations via simple mouse/spreadsheet ✴✴Load cubes created by Gaussian; save computed cubes for future reuse; operations: perform operations on cubes ◆◆Build unit cells for polymers, 2D surfaces and crystals (periodic ◆◆Animate normal modes: boundary conditions) ✴✴Indicate motion via displacement vector, dipole derivative unit vector ✴✴Constrain to specific space group symmetry ✴✴Displace structures along normal mode ◆◆Assign atoms to ONIOM layers by ✴✴Select subset of modes for display ✴✴Direct selection ✴✴Save generated normal modes back to checkpoint file ✴✴Bond proximity to specified atom ✴✴Scale frequencies ✴✴Absolute distance from specified atom ✴✴Save animations as MP4 movies, with options for speed, aspect ✴✴PDB file residue, secondary structure ratio, looping, time delay between frames and frames/loop ◆◆Display spectra: IR, Raman, NMR, VCD, ROA, UV-Visible, etc. ✴✴Create images at arbitrary size and resolution ✴✴Select Harmonic and/or Anharmonic results ✴✴Select full color or high quality grey scale formats ✴✴Customize plot displays ✴✴Specify custom colors and/or background ✴✴Display multiple data sets on a single spectra plot, with optional ◆◆Save plots as images or textual data files conformational averaging ◆◆Save animations in GIF, MNG, MP4 format or as individual frames ◆◆Substitute isotopes in frequency analysis ◆◆Display PCM solvation cavity as a surface ◆◆Specify incident light frequency for frequency-dependent calculations ◆◆Display results from Gaussian trajectory calculations Customize GaussView ◆◆View energy plot of conformational search result set Set/save preferences for most aspects of GaussView functionality: ◆◆NMR Results: ◆◆Control building toolbars individually ✴✴Report absolute NMR chemical shifts or relative to reference ◆◆Colors: per-element, molecule window background, surfaces, compound transparency ✴✴Export NMR summary data as text ◆◆Builder operation: atom and fragment join methods, adding hydrogens ◆◆Animate structure sequences: geometry optimizations, IRC reaction when needed, automated full or partial clean operations, etc. paths, potential energy surface scans, BOMD and ADMP trajectories ◆◆Gaussian 16 calculation settings ✴✴Single play or continuous looping; play in reverse ◆◆Gaussian job execution methods ✴✴Save animations as MP4 movies, with options for speed, aspect ◆◆Display modes ratio and frame & endpoint delays ◆◆Window placement and visibility ✴✴Plots of related data are also produced ◆◆Icon sizes ◆◆Display 3D surface plots for 2-variable scan calculations ◆◆File/directory locations ◆◆Customize plot and spectra displays by zooming, scaling, inverting, etc. ◆◆Image capture and printing defaults ✴✴Add molecular properties to plots ◆◆Animation settings and movie defaults ✴✴Advanced plot customization; line color, canvas and background ◆◆Clean function parameters color, title, x- and y- axis settings, etc. ◆◆Charge distribution display defaults ✴✴Mixture Editor for multiple overlaid plots ◆◆Custom bonding parameters ◆◆Save any image to a file (including customizations): ◆◆GaussView Tips facility ✴✴Produce web graphics: JPEG, PNG and other formats ◆◆Windows file extension associations ✴✴Produce publication quality graphics files and printouts: TIFF, JPEG, ◆◆Dialog-specific help system vector graphics EPS

Gaussian, Inc. Gaussian is a registered trademark and Expanding the limits of computational chemistry is a 340 Quinnipiac St. Bldg. 40 service mark of Gaussian, Inc. All other trademarks and registered trademarks are the properties Wallingford, CT 06492 USA of their respective holders. Specifications subject to change without notice. [email protected] Copyright © 2017, Gaussian, Inc. All rights reserved.

Printed in the USA.