GAUSSIAN 是一個量子化學軟體，它是目前應用最廣泛的計算化學軟體之一，其代碼最初由理論化學家、1998年諾貝爾化學獎得主約翰·波普爵士編寫，其名稱來自於波普在軟體中所使用的高斯型基組。使用高斯型基組是波普為簡化計算過程縮短計算時間所引入的一項重要近似。Gaussian軟體的出現降低了量子化學計算的門檻，使得從頭計算方法可以廣泛使用，從而極大地推動了其在方法學上的進展。
基本功能
可用來預測氣相和液相條件下，分子和化學反應的許多性質，包括：分子的能量和結構；過渡態的能量和結構；振動頻率；紅外和拉曼光譜（包括預共振拉曼）；熱化學性質；成鍵和化學反應能量；化學反應路徑；分子軌道；原子電荷；電多極矩；NMR 遮罩和磁化係數；自旋-自旋耦合常數；振動圓二色性強度；電子圓二色性強度；g張量和超精細光譜的其他張量；光性；振動-轉動耦合；非諧性的振動分析和振動-轉動耦合；電子親和能和電離勢；極化和超極化率（靜態的和含頻的）；各向異性超精細耦合常數；靜電勢和電子密度。
基本演算法
可對任何一般收縮的gaussian 函數計算單電子和雙電子積分。這些基函數可以是笛卡爾高斯函數或純角動量函數，並且有多種基組存儲於程式中，可以通過名稱調用。積分可儲存在記憶體和外接記憶體上，或在用到時重新計算。對於確定類型的計算，計算的花費可以使用快速多極方法(FMM)和稀疏矩陣技術實現線性化。將原子軌道(AO)積分轉換成分子軌道基的計算，可用的方法有“in-core”（將AO 積分全部存在記憶體裏），“直接”（不需儲存積分），“半直接”（用磁片儲存部分積分），或“傳統”方法（把所有AO 積分儲存在磁片上）。使用密度擬合，加速純DFT計算的庫侖部分。數值求積分，計算DFT的XC能量及其微分。
更新介紹
New Modeling Capabilities
- [REV C] NBO version 7 is supported. There are new options to the Population keyword: Pop=NPA7, Pop=NBO7, Pop=NBO7Read and Pop=NBO7Delete request Natural Population Analysis, full Natural Bond Orbital Analysis, full NBO with NBO input read from the input stream and NBO analysis of the effects of deletion of some interactions (respectively), using NBO7 via the external interface. In addition, Pop=NEDA is used to perform Natural Energy Decomposition Analysis. The analysis uses the same input information about fragments as counterpoise calculations. Deletions and optimizations with deletions now work with either NBO6 or NBO7.
- [REV C] The RESP (restrained electrostatic potential) constraint can be included in computing potential-derived charges. For example, Pop=(MK,Resp=N) applies a weight of N x 10-6 Hartrees to the squared charges. Other electrostatic potential-derived charge schemes also accept this option (e.g., CHelp, HLY). N defaults to 2.
- [REV C] Pop=SaveHirshfeld and Pop=SaveCM5 cause the specified charges to be saved as the MM charges to be used in a subsequent calculation.
- [REV B] Static Raman intensities can be computed for excited states at the CIS and TD levels of theory. TD Freq=Raman computes the polarizability by numerical differentiation with respect to an electric field, so the cost of Freq=Raman for these methods is 7x that of the frequencies without Raman intensities.
- TD-DFT analytic second derivatives for predicting vibrational frequencies/IR and Raman spectra and performing transition state optimizations and IRC calculations for excited states.
- EOMCC analytic gradients for performing geometry optimizations.
- Anharmonic vibrational analysis for VCD and ROA spectra: see Freq=Anharmonic.
- Vibronic spectra and intensities: see Freq=FCHT and related options.
- Resonance Raman spectra: see Freq=ReadFCHT.
- New DFT functionals: M08HX, MN15, MN15L, PW6B95, PW6B95D3.
- New double-hybrid methods: DSDPBEP86, PBE0DH and PBEQIDH.
- PM7 semi-empirical method.
- Ciofini excited state charge transfer diagnostic: see Pop=DCT.
- The EOMCC solvation interaction models of Caricato: see SCRF=PTED.
- Generalized internal coordinates, a facility which allows arbitrary redundant internal coordinates to be defined and used for optimization constraints and other purposes. See Geom=GIC and GIC Info.
Performance Enhancements
- NVIDIA K40, K80, P100 (Pascal) and V100 (Volta) GPUs are supported under Linux for Hartree-Fock and DFT calculations. V100 support is new with [REV C], and P100 support was new with [REV B]. Both revisions also provide performance improvements for all GPU types. See Using GPUs for details on GPU support and usage.
- Parallel performance on larger numbers of processors has been improved. See the Parallel Performance tab for information about how to get optimal performance on multiple CPUs and clusters.
- [REV B] Dynamic allocation of tasks among Linda workers is now the default, improving parallel efficiency.
- Gaussian 16 uses an optimized memory algorithm to avoid I/O during CCSD iterations.
- There are several enhancements to the GEDIIS optimization algorithm.
- CASSCF improvements for active spaces ≥ (10,10) increase performance and make active spaces of up to 16 orbitals feasible (depending on the molecular system).
- Significant speedup of the core correlation energies for W1 compound model.
- Gaussian 16 incorporates algorithmic improvements for significant speedup of the diagonal, second-order self-energy approximation (D2) component of composite electron propagator (CEP) methods as described in [DiazTinoco16]. See EPT.
Usage Enhancements
- [REV C] The ROA invariants for each vibrational mode are now only printed by G16 or by freqchk if normal mode derivatives were requested, rather than by default.
- [REV C] Utilities can now take the -m command-line argument to specify the amount of memory available to the utility. For example:
formchk -m=1gb myfile
The -m option must precede any file name or other arguments. - [REV C] The %SSH Link 0 command and its equivalents can be used to name a command to run to start Linda workers, rather than either rsh or ssh.
- [REV C] Some defaults when Geom=AllCheck is specified can now be overridden:
- Field=NoChk can be used to suppress reading external field coefficients from the checkpoint file.
- Geom=GenConnectivity forces the connectivity to be recomputed rather than using the information in the checkpoint file.
- Geom=UseStandardOrientation uses the coordinates in the standard orientation from the checkpoint file as the input orientation for the new job.
- [REV C] Some defaults during geometry optimizations to a minimum can now be overridden:
- Opt=NGoUp=N allows the energy to increase N times before doing only linear searches. The default is 1 (only linear searches are performed after the second time in row that the energy increases); N=-1 forces only linear searches whenever the energy rises.
- When near a saddle point, Opt=NGoDown=N causes the program to mix at most N eigenvectors of the Hessian with negative eigenvalues to form a step away from the saddle point. The default is 3; N=-1 turns this feature off, and the algorithm takes only the regular RFO step.
- Opt=MaxEStep=N says to take a step of length N/1000 (Bohr or radians) when moving away from a saddle point. The default is N=600 (0.6) for regular optimizations and N=100 (0.1) for ONIOM Opt=Quadmac calculations.
- [REV C] Information on multidimensional relaxed scans is now stored on the formatted checkpoint file with details about the axes, rather than flattened, so these can be displayed in GaussView and other programs.
- [REV C] The program now stores and checks a version number in checkpoint files. This avoids obscure failure modes when an obsolete checkpoint is named. The c8616 utility can be used to update checkpoint files, and there is a -fixver option to unfchk to mark a checkpoint file it creates as current even if there was no version in the input formatted checkpoint file.
- [REV B] The ChkChk utility now reports the job status (whether the job completed normally, failed, is in progress, etc.)
- [REV B] The optional parameters in the input line for an atom can now specify the radius to use when finite (non-point) nuclei are used. The radius is specified as a floating point value in atomic units using the RadNuclear=val item. For example:
- C(RadNucl=0.001) 0.0 0.0 3.0
- Tools for interfacing Gaussian with other programs, both in compiled languages such as Fortran and C and with interpreted languages such as Python and Perl. Refer to Interfacing to Gaussian 16 for details.
- [REV C] supports raw binary files using either 4- or 8-byte integers. The former is the default except on NEC systems. Support for this feature includes new options to the Output keyword and the formchk utility, new Link 0 commands and new command line options and environment variables.
- [REV C] adds information about ONIOM layers and optimization and trajectory results to the matrix element file. It also adds new options to the Output keyword for including AO two-electron integrals, derivatives of the overlap, core Hamiltonian and other matrices and/or the AO 2-electron integral derivatives.
- [REV B] added many additional quantities to the matrix element file, including atomic populations, one-electron and property operator matrices and the non-adiabatic coupling vector. The new items are the labeled sections QUADRUPOLE INTEGRALS, OCTOPOLE INTEGRALS, HEXADECAPOLE INTEGRALS, [MULLIKEN,ESP,AIM,NPA,MBS] CHARGES, DIP VEL INTEGRALS, R X DEL INTEGRALS, OVERLAP DERIVATIVES, CORE HAMILTONIAN DERIVATIVES, F(X), DENSITY DERIVATIVES, FOCK DERIVATIVES, ALPHA UX, BETA UX, ALPHA MO DERIVATIVES, BETA MO DERIVATIVES, [Alpha,Beta] [SCF,MP2,MP3,MP4,CI Rho(1),CI,CC] DENSITY and TRANS MO COEFFICIENTS and the scalars 63-64.
- [REV C] Enhancements to facilitate scripting:
- The AllAtoms and ActiveAtoms to the External keyword are used to provide information on all atoms or only those in the model system (high layer) when using an external program/script with ONIOM.
- The file $g16root/g16/bsd/inp2mat is a script which takes a Gaussian input file and generates a matrix element file with the information implied by the input file (coordinates, basis set, etc.) without running the full calculation. This is used by the Python interface in GauOpen to import this information into a matrix element file object, but can also be used in other scripts to avoid any need to parse Gaussian input files.
- The testrt utility now prints the integer size used by G16 so that scripts can check what size of integers will be used by default in matrix element files.
- Parameters specified in Link 0 (%) input lines and/or in a Default.Route file can now also be specified via either command-line arguments or environment variables. [REV B] introduces command-line options to specify input and/or data using a checkpoint or matrix element file (the equivalent of the %OldChk or %OldMatrix Link 0 commands for input). See the Equivalencies tab for details.
- You can now compute the force constants at every nth step of a geometry optimization: see Opt=Recalc.
- [REV B] DFTB parameters are now read in Link 301 before the basis set is constructed, so that the presence or absence of d functions for an element can be taken from the parameter file.
Fundamental Algorithms
- Calculation of one- & two-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
- Harris initial guess
- 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)
- Shared-memory (SMP), cluster/network and GPU-based parallel execution
Model Chemistries
Molecular Mechanics
- Amber, DREIDING and UFF energies, gradients, and frequencies
- Custom force fields
- Standalone MM program
Ground State Semi-Empirical
- CNDO/2, INDO, MINDO3 and MNDO energies and gradients
- AM1, PM3, PM3MM, PM6 and PDDG energies, gradients and reimplemented (analytic) frequencies
- PM7: original and modified for continuous potential energy surfaces
- Custom semi-empirical parameters (Gaussian and MOPAC External formats)
- DFTB and DFTBA methods
Self Consistent Field (SCF)
- SCF restricted and unrestricted energies, gradients and frequencies, and RO energies and gradients
- EDIIS+CDIIS default algorithm; optional Quadratic Convergent SCF
- SCF procedure enhancements for very large calculations
- Complete Active Space SCF (CASSCF) energies, gradients & frequencies
- Active spaces of up to 16 orbitals
- 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 and open shell energies, gradients & frequencies, and RO energies & gradients are available for all DFT methods.
- EXCHANGE FUNCTIONALS: Slater, Xα, Becke 88, Perdew-Wang 91, Barone-modified PW91, Gill 96, PBE, OPTX, TPSS, revised TPSS, BRx, PKZB, ωPBEh/HSE, PBEh
- CORRELATION FUNCTIONALS: VWN, VWN5, LYP, Perdew 81, Perdew 86, Perdew-Wang 91, PBE, B95, TPSS, revised TPSS, KCIS, BRC, PKZB, VP86, V5LYP
- OTHER PURE FUNCTIONALS: VSXC, HCTH functional family, τHCTH, B97D, M06L, SOGGA11, M11L, MN12L, N12, MN15L
- HYBRID METHODS: B3LYP, B3P86, P3PW91, B1 and variations, B98, B97-1, B97-2, PBE1PBE, HSEh1PBE and variations, O3LYP, TPSSh, τHCTHhyb, BMK, AFD, M05, M052X, M06, M06HF, M062X, M08HX, PW6B95, PW6B95D3, M11, SOGGA11X, N12, MN12SX, N12SX, MN15, HISSbPBE, X3LYP, BHandHLYP; user-configurable hybrid methods
- DOUBLE HYBRID: B2PLYP & mPW2PLYP and variations with dispersion, DSDPBEP86, PBE0DH, PBEQIDH (see also below in "Electron Correlation")
- EMPIRICAL DISPERSION: PFD, GD2, GD3, GD3BJ
- FUNCTIONALS INCLUDING DISPERSION: APFD, B97D3, B2PLYPD3
- LONG RANGE-CORRECTED: LC-ωPBE, CAM-B3LYP, ωB97XD and variations, Hirao’s general LC correction
- Larger numerical integrations grids
Electron Correlation:
All methods/job types are available for both closed and open shell systems and may use frozen core orbitals; restricted open shell calculations are available for MP2, MP3, MP4 and CCSD/CCSD(T) energies.
- MP2 energies, gradients, and frequencies
- Double hybrid DFT energies, gradients and frequencies, with optional empirical dispersion (see list in "Density Functional Theory" above)
- 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
- Optimized memory algorithm to avoid I/O during CCSD iterations
- 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 (enhanced core correlation energy calculation)
Basis Sets and DFT Fitting Sets
- STO-3G, 3-21G, 6-21G, 4-31G, 6-31G, 6-31G†, 6-311G, D95, D95V, SHC, CEP-nG, 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
- Augmented cc-pV*Z schemes: Aug- prefix, spAug-, dAug-, Truhlar calendar basis sets (original and regularized)
- 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, older sets designed for SVP and TZVP basis sets; 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
- GEDIIS optimization algorithm
- Redundant internal coordinate algorithm designed for large system, semi-empirical optimizations
- 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
- 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
- Generalized internal coordinates for complex optimization constraints
Vibrational Frequency Analysis
- Vibrational frequencies and normal modes (harmonic and anharmonic), including display/output limiting to specified atoms/residues/modes (optional mode sorting)
- Restartable analytic HF and DFT frequencies
- 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)
- Vibrational circular dichroism (VCD) rotational strengths (HF and DFT; harmonic and anharmonic)
- Dynamic Raman Optical Activity (ROA) intensities (harmonic and anharmonic)
- Raman and ROA intensities calculated separately from force constants in order to use a larger basis set
- Harmonic vibration-rotation coupling
- Enhanced anharmonic vibrational analysis, including IR intensities, DCPT2 & HDCPT2 method for resonance-free computations of anharmonic frequencies
- Anharmonic vibration-rotation coupling via perturbation theory
- Hindered rotor analysis
Molecular Properties
- Population analysis, including per-orbital analysis for specifed orbitals: Mulliken, Hirshfeld, CM5
- Computed atomic charges can be saved for use in a later MM calculation
- Electrostatic potential, electron density, density gradient, Laplacian, and magnetic shielding & induced current densities over an automatically generated grid
- Multipole moments through hexadecapole
- Biorthogonalization of MOs (producing corresponding orbitals)
- Electrostatic potential-derived charges (Merz-Singh-Kollman, CHelp, CHelpG, Hu-Lu-Yang)
- Natural orbital analysis and natural transition orbitals
- Natural Bond Orbital (NBO) analysis, including orbitals for CAS jobs. Integrated support for NBO3; external interface to NBO6
- 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
- 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 implemented so as to include all effects of the MM environment without neglecting terms in its coupling with the QM region
- 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
Excited States
- ZINDO energies
- CI-Singles energies, gradients, & freqs.
- Restartable time-dependent (TD) HF & DFT energies, gradients and frequencies. TD-DFT can use the Tamm-Dancoff approximation.
- SAC-CI energies and gradients
- EOM-CCSD energies and gradients (restartable); optionally input amplitudes computed with a smaller basis set
- Franck-Condon, Herzberg-Teller and FCHT analyses
- Vibronic spectra including electronic circular dichroism (ECD) rotational strengths (HF and DFT)
- Resonance Raman spectra
- Ciofini’s excited state charge transfer diagnostic (Dct)
- Caricato’s EOMCC solvation interaction models
- CI-Singles and TD-DFT in solution
- State-specific excitations and de-excitations in solution
- An energy range for excitations can be specified for CIS and TD excitation energies
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
- 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
- Optimizations
- Retrieve the nth geometry from a checkpoint file
- Recompute the force constants every nth step of a geometry optimization
- Reduce the maximum number of allowed steps, including across restarts
- 180° flips detected and suppressed for better visualization
- Freezing by fragment for ONIOM 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
- Saving and reading normal modes
- %OldChk Link 0 command specifies read-only checkpoint file for data retrieval
- Default.Route file for setting calculation defaults
- Enhanced set of equivalent Default.Route directives, Link 0 commands, command line options and environment variables
Integration with External Programs
- NBO 6
- COSMO/RS
- AIMPAC WfnX files
- Antechamber
- ACID
- Pickett’s program
- DFTB input file
- General external interface script-based automation, results post-processing, interchanging data/calculation results with other programs, and so on:
- Interface routines in Fortran, Python and Perl (open source)
- Keyword and Link 0 command support
Gaussian 16W is a complete implementation of Gaussian 16 for the Windows environment.
64-bit Version
Single computer licenses are available. Site-wide licenses incldue the 64-bit versions and the serial and multiprocessor 32-bit versions.
The 64-bit version of G16W is not limited in the number of processors (or cores) that can be accessed for shared memory parallel calculations, nor in the amount of memory and disk space it can use.
Recommended Minimum System Requirements
- Processor: AMD64 or Intel64 (EM64T) system running supported 64-bit Windows version.
- Operating System: 64-bit Microsoft Windows 7 Home, Premium, Professional, Ultimate, Windows 8, 8.1, Windows 10, Windows Server 2012 R2
- Memory (RAM): >2 GB
- Disk: 1.5 GB (G16W storage); and 2 GB or more (scratch space)
- Other: DVD drive; Mouse
32-bit Version
Licenses for the 32-bit version of Gaussian 16W are available for single computers and as part of a site license (see above).
As is the case with all 32-bit Fortran applications, the 32-bit version of Gaussian 16W is limited to accessing at most 2 GB of RAM and 16 GB of disk regardless of how much memory is available on the system. The 32-bit multiprocessor version of G16W is limited to 4 processors (or cores). The 32-bit version of G16W will run on 64-bit computer systems, albeit with the disk and memory limitations inherent to 32-bit applications.
Recommended Minimum System Requirements
- Processor: Intel Pentium 4, AMD Athlon, and later.
- Operating System: Microsoft Windows XP, Windows 7, Windows 8, 8.1, Windows 10, Windows Server 2012 R2.
- Memory (RAM): 1 GB
- Disk: 1.7 GB (G16W storage); and 500 MB or more (scratch space)
- Other: CD-ROM drive; Mouse
GaussView 6
GaussView 6 is the latest iteration of a graphical interface used with Gaussian. It aids in the creation of Gaussian input files, enables the user to run Gaussian calculations from a graphical interface without the need for using a command line instruction, and helps in the interpretation of Gaussian output (e.g., you can use it to plot properties, animate vibrations, visualize computed spectra, etc.).
特色
Examine Molecular Structures
- Rotate, translate and zoom in 3D in any display using mouse operations and/or a precision positioning toolbar
- View numeric value for any structural parameter
- Use multiple synchronized or independent views of same structure (customizable)
- Manipulate multiple structures as an ensemble
- Display formats: wire frame, tubes, ball & stick/bond type, space fill (CPK) style
- View per-atom labels for element, serial number, NMR shielding (when available)
- Visualize depth with fog feature
- Display stereochemistry info
- Highlight, display or hide atoms based on rich selection capabilities (optionally persistent)
Build/Modify Molecules
- Convenient palettes for atoms, functional groups, rings, amino acids (central fragment, amino- or carboxyl-terminated) and nucleosides (central fragment, C3’-, C5’-terminated, free forms)
- Custom fragment libraries
- Import standard molecule file formats:
- PDB, including ones created by AMBER. Optionally include/discard waters, apply standard residue bonding on PDB import.
- Gaussian input (.gjf and .com), output (.log), checkpoint (.chk and .fchk), cube (.cub), and frequency (.gfrq) files
- Sybyl .mol2, .ml2.; include/convert .mol2 lone pairs
- MDL files: .mol, .rxn, .sdf
- Crystallographic Information files: .cif
- Optionally include intermediate structures from optimizations, scans, etc.
- Accurately add hydrogens automatically or manually to an entire molecule or a selection
- An advanced open dialog, allowing options to be customized and retained across sessions:
- Reading intermediate geometries
- Using the bond table and weak bond inclusion
- Gaussian input & log file load orders
- PDB and .mol2 file settings
- Saving the formatted checkpoint file
- Modify bond type/length, bond angles, dihedral angles
- Rationalize structures with an advanced clean function
- Recompute bonding on demand
- Increase or decrease symmetry of molecular structure; constrain structure to specific point group
- Mirror invert structure
- Invert structure about selected atom
- Place atom/fragment at centroid of selected atoms
- Define named groups of atoms via:
- Click, marquee, & brush selection modes
- Complex filters combining atom type, number, MM settings, ONIOM layer
- Select by PDB residue and/or secondary structure (e.g., helix, chain)
- Expand selections by bond or proximity
- Use groups for display purposes and in Gaussian input
- Specify nonstandard isotopes
- Customize fragment placement behavior
- Specify custom bonding parameters
Graphical Setup for Specific Calculations
Specify input for complex calculations via simple mouse/spreadsheet operations:
- Build unit cells for polymers, 2D surfaces and crystals (periodic boundary conditions)
- Constrain to specific space group symmetry
- Assign atoms to ONIOM layers by
- Direct selection
- Bond proximity to specified atom
- Absolute distance from specified atom
- PDB file residue, secondary structure
- Complex selection criteria
- View/specify MM atom types and charges
- Add/redefine redundant internal coordinates
- Specify frozen atoms/coordinates during optimizations
- Set atom equivalences for QST2/QST3 TS optimizations
- Manipulate MOs: Select, rearrange/reoccupy orbitals for CASSCF, etc.
- Define fragments for fragment guess/counterpoise calculations
- Assign fragment-specific charges and spin multiplicities
- Include PDB data in molecule specification
- Select normal modes for frequency calculations
- Specify atoms for NMR spin-spin coupling
- Search for conformations using the GMMX add-on
- Full AMPAC integration if software is installed
Prepare and Run Gaussian Calculations
- Create input files via a menu-driven interface:
- Select job/method/basis from pop-up menus; related options appear automatically
- Supports all major Gaussian 16 features
- Convenient access to commonly-used general options
- Additional input can be entered; input sections in imported files are retained
- Preview input file before saving/submitting
- Select solvent and specify other parameters for calculations in solution
- Specify Link 0 commands
- Specify settings for multiprocessor and cluster/network parallel jobs
- Use calculation schemes to set up jobs from templates
- “Quick launch” Gaussian jobs with a single mouse click
- Molecule specification created automatically
- Optional connectivity section
- Monitor/control local Gaussian and utility processes
- Integrated, customizable queuing system
- Stream log files in a text-searchable window
- Initiate remote jobs via a script
- Generate job-specific input automatically
- PBC translation vector for periodic structures like polymers and crystals
- Orbital alterations
- Multiple molecule specifications for QST2/QST3 transition state searches
- Fragment guess and counterpoise per-fragment charge and spin multiplicity
- Apply calculation settings to a group of molecules with one click
- Save/submit identical jobs for a group of molecules in a single step, using unique file names
Examining and Visualizing Gaussian Results
- Select which jobs to open from multi-step results files
- Show calculation results summary, including basic information, optimization step data and thermochemical results
- Display results tables for a molecule group
- Examine atomic charges: numerical values, color atoms by charge, dipole moment vector
- Visualize atomic properties, predicted bond lengths and predicted bond orders
- Create surfaces and contours for molecular orbitals, electron density, electrostatic potential, spin density, NMR shielding density
- Display formats: 3D solid, translucent or wire mesh; 2D contour
- Color surfaces by a separate property
- Specify the desired contour plane
- Load cubes created by Gaussian; save computed cubes for future reuse; perform operations on cubes
- Animate normal modes:
- Indicate motion via displacement vector, dipole derivative unit vector
- Displace structures along normal mode
- Select subset of modes for display
- Save generated normal modes back to checkpoint file
- Scale frequencies
- Save animations as MP4 movies, with options for speed, aspect ratio, looping, time delay between frames and frames/loop
- Display spectra: IR, Raman, NMR, VCD, ROA, UV-Visible, etc.
- Select Harmonic and/or Anharmonic results
- Customize plot displays
- Display multiple data sets on a single spectra plot, with optional conformational averaging
- Substitute isotopes in frequency analysis
- Specify incident light frequency for frequency-dependent calculations
- Display results from Gaussian trajectory calculations
- View energy plot of conformational search result set
- NMR Results:
- Report absolute NMR chemical shifts or relative to reference compound
- Export NMR summary data as text
- Animate structure sequences: geometry optimizations, IRC reaction paths, potential energy surface scans, BOMD and ADMP trajectories
- Single play or continuous looping; play in reverse
- Save animations as MP4 movies, with options for speed, aspect ratio and frame & endpoint delays
- Plots of related data are also produced
- Display 3D surface plots for 2-variable scan calculations
- Customize plot and spectra displays by zooming, scaling, inverting, etc.
- Add molecular properties to plots
- Advanced plot customization; line color, canvas and background color, title, x- and y- axis settings, etc.
- Mixture Editor for multiple overlaid plots
- Save any image to a file (including customizations):
- Produce web graphics: JPEG, PNG and other formats
- Produce publication quality graphics files and printouts: TIFF, JPEG, vector graphics EPS
- Create images at arbitrary size and resolution
- Select full color or high quality grey scale formats
- Specify custom colors and/or background
- Save plots as images or textual data files
- Save animations in GIF, MNG, MP4 format or as individual frames
- Display PCM solvation cavity as a surface
Customize GaussView
Set/save preferences for most aspects of GaussView functionality:
- Control building toolbars individually
- Colors: per-element, molecule window background, surfaces, transparency
- Builder operation: atom and fragment join methods, adding hydrogens when needed, automated full or partial clean operations, etc.
- Gaussian 16 calculation settings
- Gaussian job execution methods
- Display modes
- Window placement and visibility
- Icon sizes
- File/directory locations
- Image capture and printing defaults
- Animation settings and movie defaults
- Clean function parameters
- Charge distribution display defaults
- Custom bonding parameters
- GaussView Tips facility
- Windows file extension associations
- Context sensitive help