(assuming the same installation location as above): $ sudo chgrp -R chem /Applications/g16 These steps are essential on systems where users are placed into separate, individual groups by default. You may need to ask your system administrator to help you set up things properly. Gaussian 16 Source Code Installation Instructions, Rev. C.01 If you will be using Linda, build the regular Gaussian 16 program first, and then build the Linda version as described on page 2. Building a version with Linda from source requires the new revision of Linda (9.2).
PDL::Fit::Gaussian - routines for fitting gaussians. This module contains some custom gaussian fitting routines. These were developed in collaboration with Alison Offer, they do a reasonably robust job and are quite useful. Gaussian fitting is something I do a lot of, so I figured it was worth putting in my special code. Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type.
Features introduced since Gaussian 09 Rev A are in blue.
Existing features enhanced in Gaussian 16 are in green.
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
- 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
Gaussian 16 Installation Instructions Diagram
- 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 spectraincluding 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
Gaussian 16 Installation Instructions Pdf
- 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
Last update: 16 June 2017
Latest versionReleased:
Wrapper for sklearn.gp_minimize for a simpler parameter specification using nested dictionaries.
Project description
Wrapper for “sklearn.gp_minimize” for a simpler parameter specification using nested dictionaries.
How do I install this package?
As usual, just download it using pip:
Tests Coverage
Since some software handling coverages sometime get slightly different results, here’s three of them:
Keras model optimization using a gaussian process
The following example show a complete usage of GaussianProcessfor tuning the parameters of a Keras model.
Release historyRelease notifications | RSS feed
0.0.14
0.0.13
0.0.12
0.0.10
Gaussian 16 Installation Instructions Download
0.0.9
0.0.8
0.0.7
0.0.6
0.0.5
0.0.4
0.0.3
Gaussian 16 Installation Instructions Free
0.0.1
Gaussian 16 Installation
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
| Filename, size | File type | Python version | Upload date | Hashes |
|---|---|---|---|---|
| Filename, size gaussian_process-0.0.14.tar.gz (5.8 kB) | File type Source | Python version None | Upload date | Hashes |
Hashes for gaussian_process-0.0.14.tar.gz
Gaussian 16 Installation Instructions Free
| Algorithm | Hash digest |
|---|---|
| SHA256 | 1939ddce64bb1aaf43e33c1b1a9dba92250ba0ad4f00c5b9da86dd9d06383673 |
| MD5 | d89ccec7438c8c31f6c0cfbb9aaefc9b |
| BLAKE2-256 | d01eb7ba00f83ace6c6679656f20552d55f46c36784ac76f8f02d98c5dbc332c |