The software can predict IR, Raman, NMR, and VCD spectra, and animate normal modes when used with the interface [15, 28]. 3. Usage and Input Syntax
is a specific maintenance release of the Gaussian 16 software suite, which is the industry-standard package for electronic structure modelling and computational chemistry . Released by Gaussian, Inc. in approximately 2016–2017, Revision C.01 serves as a stable, refined version of the G16 series, incorporating various performance optimizations and bug fixes over previous iterations like Revision A or B. Core Capabilities
Matter Modeling Stack Exchange / HPC Blog Posts Topic: Benchmarking Gaussian 16 C.01 GPU Acceleration gaussian 16 revision c.01
: Potential Energy Surface (PES) scans handle abrupt structural discontinuities more gracefully, reducing the frequency of abandoned or failed optimization trajectories. Robust Frequency and TD-DFT Calculations
Fixed edge-case convergence failures when calculating high-lying excited states using time-dependent density functional theory. Core Capabilities Maintained in Rev. C.01 The software can predict IR, Raman, NMR, and
Revision C.01 inherits and refines the core functionalities that make Gaussian 16 a powerhouse:
Computational chemistry relies heavily on the accuracy, speed, and versatility of electronic structure modeling software. For years, Gaussian has served as an industry-standard suite for chemists, biochemists, and materials scientists worldwide. While the release of Gaussian 16 introduced groundbreaking features like TD-DFT frequencies and enhanced ONIOM capabilities, subsequent minor revisions resolved critical bugs and optimized performance. Released by Gaussian, Inc
#p td=(nstates=10,root=1) b3lyp/6-31+G(d,p) scrf=(pcm,solvent=ethanol)
