Gaussian 16 Revision | C.01

#p td=(nstates=10,root=1) b3lyp/6-31+G(d,p) scrf=(pcm,solvent=ethanol)
UV-Vis spectrum of coumarin
0 1
...

Rev C.01 corrects an oscillator strength bug present in Rev A.02 for PCM/TD-DFT.

While Rev C.01 is not a major version jump, it includes several practical improvements:

[1] Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; et al. Gaussian 16, Revision C.01; Gaussian, Inc.: Wallingford, CT, 2016.

| Cores | Speedup (Rev B.01) | Speedup (Rev C.01) | |-------|--------------------|--------------------| | 1 | 1.00 | 1.00 | | 8 | 5.90 | 6.40 | | 16 | 9.20 | 12.10 | | 32 | 12.50 | 20.30 |

Rev C.01 shows significantly better scalability above 16 cores due to improved Fock matrix construction and grid distribution.

Run once to confirm:

g16 < /dev/null | grep "Revision"

Output: Gaussian 16: Rev C.01

Source: Matter Modeling Stack Exchange / HPC Blog Posts Topic: Benchmarking Gaussian 16 C.01 GPU Acceleration

Gaussian has been slowly integrating GPU support, and Revision C.01 expanded this significantly.

Unlike open-source codes, Gaussian is distributed as precompiled binaries. However, administrators must ensure:

If you are currently using an older version (like Rev A.03 or B.01), upgrading to C.01 is highly recommended if you:

Note: Revision C.01 is the last major update to the Gaussian 16 series before the anticipated release of Gaussian 16 Rev D.01 (and subsequently Gaussian 16 Rev C.02 for security patches).

You're referring to the Gaussian 16 quantum chemistry software!

Gaussian 16, Revision C.01, is a popular computational chemistry package used for calculating molecular structures, energies, and properties. Here's a comprehensive guide to get you started:

Installation and Licensing

Basic Usage

Some Common Keywords and Options

Example Input File

Here's a simple example of a Gaussian 16 input file for optimizing the geometry of a water molecule using B3LYP/6-31G(d):

%mem=16GB
%cpu=4
#B3LYP/6-31G(d) opt
Water molecule optimization
  O
  H 1 0.96
  H 1 0.96 2 104.5
1

Output Files and Results

Additional Tips and Resources

This guide provides a basic overview of Gaussian 16 Revision C.01. For more detailed information and specific instructions, refer to the official documentation and online resources. Happy calculating!

The standard citation for Gaussian 16, Revision C.01 is required for any published work using this specific version of the software. You should format the reference as follows:

Gaussian 16, Revision C.01, M. J. Frisch et al., Gaussian, Inc., Wallingford CT, 2016. Key Technical Details for Revision C.01

If you are setting up or configuring this version, note these specific requirements:

Linda Requirement: Starting with Revision C.01, Linda 9.2 is required for network parallel processing; older versions are incompatible.

GPU Support: This version supports NVIDIA K40, K80, P100, and V100 boards (12 GB+ memory) and requires CUDA 10.0 drivers.

Architecture Support: Supported on x86_64, IA32, Power, and ARM architectures across Linux, AIX, and MacOS.

For more detailed technical documentation, please visit the Official Gaussian Citation Page or review the Binary Version PDF. Citation - Gaussian.com

Gaussian 16 Revision C.01, released by Gaussian, Inc., is a specialized update to the core Gaussian 16 package that maintains broad compatibility across various high-performance computing (HPC) architectures. Core Platform Support

Unlike the subsequent Revision C.02, which is more restrictive, Revision C.01 provides binary and source code support for a wide range of architectures: x86_64 and IA32 (Linux and Windows) architectures (Linux) Computational & Functional Features

Revision C.01 continues the Gaussian 16 tradition of modeling complex molecular systems using quantum mechanical laws. Key features include: Standardized Workflow Integration

: It is frequently used as the primary DFT (Density Functional Theory) engine in large-scale databases and automated workflows for calculating properties like molecular polarity, electronic structure, and solvation profiles. Interface Capability

: It can be interfaced with external optimizers (such as Python-based Gaussian Process optimizers) for evaluating semi-empirical prior mean functions like AM1. Spectroscopic Analysis

: It supports advanced vertical excitation energy and excited-state geometry optimization, often utilized with functionals like PBE0 and empirical dispersion corrections (GD3). Parallel Computing : Requires the Linda message passing library for parallel execution across clusters. Known Limitations & Technical Notes Cubegen Performance : In Revision C.01, the

utility (used for generating molecular orbital or density "cube" files) may not show performance gains when using multiple processors. Even if nprocs > 1

is specified, the process often defaults to a single thread. NBO Module

: Like other Gaussian 16 versions, it includes a proprietary NBO 3.1 module, which may show discrepancies compared to the more recent authentic NBO7 program

If you are using this on a cluster, you can typically specify this version in your job submission script using a flag like -rev g16c01 specific installation requirements

Gaussian 16 Revision C.01, released in July 2019, is a significant update focusing on expanded hardware support and refined computational accuracy . It notably introduced support for NVIDIA V100 (Volta) GPUs and required an upgrade to Linda 9.2 for network parallel processing . Key Technical Enhancements

Hardware Compatibility: Support for V100 GPUs was new in this revision, joining existing support for K40, K80, and P100 boards . Note that the subsequent Revision C.02 was required for later A100 (Ampere) support .

Interfacing Updates: Introduced GauOpen support for raw binary files using 4- or 8-byte integers . It also added information regarding ONIOM layers and optimization results to matrix element files .

Performance Stability: This revision addressed several memory allocation issues, particularly those occurring during parallel runs with high angular momentum or cluster parallelism . Major Bug Fixes & Refinements gaussian 16 revision c.01

Vibrational Spectroscopy: Resolved a recurring issue in anharmonic IR and Raman spectra calculations (Freq=Anharmonic) when using multiple incident light frequencies .

Optimization Fixes: Corrected the route for Opt=(TS,ReCalcFC=N) and improved the GEDIIS optimization algorithm for better stability in floppy molecules .

Calculation Defaults: Inherited the Gaussian 16 default of Integral=(UltraFine,Acc2E=12), which provides higher precision (10⁻¹² vs 10⁻¹⁰ in G09) for DFT optimizations in solution .

Dispersion & Solvation: Fixed specific problems with Grimme (D2 or D3) dispersion when ghost atoms were present . System Requirements

Parallel Computing: Requires Linda 9.2; older versions of Linda are strictly incompatible with Rev. C.01 .

Architectures: Supports x86_64, IA32, Power, and ARM architectures across Linux, AIX, and MacOS .

GPU Drivers: For GPU support, systems require NVIDIA drivers compatible with CUDA 10.0 . Citation - Gaussian.com

Advancing Computational Chemistry: A Deep Dive into Gaussian 16 Revision C.01

Gaussian 16 (G16) Revision C.01 represents a critical stabilization and performance-enhancement phase in the evolution of the industry-standard electronic structure modeling suite. While building on the foundational architecture of the initial G16 release, Revision C.01 introduces vital refinements in parallel processing, memory management, and algorithmic robustness designed to handle increasingly complex molecular systems. Core Technical Enhancements

The C.01 revision is characterized by significant under-the-hood optimizations that improve the reliability and speed of high-level quantum mechanical calculations. Improved Parallel Efficiency

: Parallel performance across large numbers of processors has been significantly tuned. This revision allows for more efficient scaling on clusters and multi-CPU workstations, reducing the computational bottleneck often found in large-scale DFT and post-Hartree-Fock jobs. Dynamic Task Allocation

: Building on earlier G16 improvements, the dynamic allocation of tasks among Linda workers (parallel processing agents) is the default in this revision, which minimizes idle time and maximizes resource utilization. Optimized Memory for CCSD

: Revision C.01 utilizes a refined memory algorithm specifically for Coupled Cluster (CCSD) iterations. This optimization is designed to avoid unnecessary I/O (input/output) operations, which can drastically slow down intensive correlation energy calculations. GEDIIS Algorithm Enhancements

: The Global Electronic DIIS (GEDIIS) optimization algorithm has seen several enhancements, improving the convergence of geometry optimizations for challenging molecules where standard algorithms might struggle. Broadening Chemical Feasibility

The software continues to push the boundaries of what is "computable" for standard research labs. CASSCF Performance

: Complete Active Space Self-Consistent Field (CASSCF) calculations are now feasible for active spaces up to 16 orbitals, depending on the system. This allows for more accurate treatment of transition metals and excited states in larger molecular frameworks. Geometric Flexiblity

: The revision supports new options for recomputing force constants every

-th step of an optimization, a feature essential for "floppy" or flexible molecules that otherwise require frequent restarts. Practical Usage and Implementation

For the researcher, Revision C.01 maintains the standard Gaussian input structure while demanding careful resource management. Citation - Gaussian.com

Gaussian 16 Revision C.01: A Comprehensive Review of the Latest Quantum Chemistry Software

Gaussian 16 Revision C.01 is the latest version of the Gaussian software series, a widely used computational chemistry tool for predicting the properties and behavior of molecules. This software has been a staple in the field of quantum chemistry for decades, and its latest revision brings a host of new features, improvements, and capabilities. In this article, we will provide an in-depth review of Gaussian 16 Revision C.01, highlighting its key features, applications, and benefits.

Introduction to Gaussian Software

The Gaussian software series has been around since the 1980s, with the first version being released in 1981. Developed by John M. Frisch and his team, the software was initially designed to perform quantum chemical calculations on small molecules. Over the years, the software has evolved significantly, with each new version bringing improved algorithms, new methods, and enhanced performance.

Gaussian 16 Revision C.01: What's New?

Gaussian 16 Revision C.01 is a significant upgrade from its predecessor, Gaussian 09. This revision includes a range of new features, improvements, and bug fixes. Some of the key highlights include:

Applications of Gaussian 16 Revision C.01

Gaussian 16 Revision C.01 has a wide range of applications in the field of chemistry and materials science. Some of the key areas where this software is used include:

Benefits of Gaussian 16 Revision C.01

The benefits of using Gaussian 16 Revision C.01 include:

Conclusion

Gaussian 16 Revision C.01 is a powerful tool for quantum chemical calculations, offering a range of new features, improvements, and capabilities. Its applications in the field of chemistry and materials science are vast, and its benefits include improved accuracy, increased efficiency, and an enhanced user experience. Whether you are a researcher, scientist, or student, Gaussian 16 Revision C.01 is an essential tool for anyone interested in computational chemistry.

System Requirements

Gaussian 16 Revision C.01 is available on a range of platforms, including Windows, macOS, and Linux. The system requirements for the software are:

Availability and Pricing

Gaussian 16 Revision C.01 is available for purchase from the Gaussian website or from authorized resellers. The pricing for the software varies depending on the platform and the type of license, with academic and commercial licenses available.

Support and Resources

Gaussian Inc. provides a range of support and resources for users of Gaussian 16 Revision C.01, including:

Overall, Gaussian 16 Revision C.01 is a powerful tool for quantum chemical calculations, offering a range of new features, improvements, and capabilities. Its applications in the field of chemistry and materials science are vast, and its benefits include improved accuracy, increased efficiency, and an enhanced user experience.

Gaussian 16, Revision C.01 a specific maintenance update of the Gaussian 16

electronic structure modeling software, released in approximately

. It is widely used by chemists and physicists for quantum mechanical calculations including geometry optimization, frequency analysis, and electronic transition modeling. Citation Information

When reporting results obtained with this specific version, the official citation should be formatted as follows: Gaussian.com Gaussian 16, Revision C.01

, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Hogan, M. Hada, M. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. Software Characteristics Citation - Gaussian.com